Product overview

Sulfinate Alkylation Reagents (2 Vials of each)

Product overview

Carbodiimide coupling reagent kit

Aminium coupling reagent kit

Phosphonium coupling reagent kit

First choice array kit

Suzuki-Miyaura Coupling Kits

Pd Catalyzed Amination Kits

Weak base arrays High temperature reaction, compatibility with functional group

Strong base arrays

Weak & strong base array

Ullmann Reaction Kit

Diversity Kit: 4 different functionalizations

Salt Effect on C-H functionalization: Optimization Kit: 5 different salts

Metabolite Production Made Easy

Metabolite Production Made Easy

Sulfinate Alkylation Reagents (2 Vials of each)

EvoluChem supplies

Weak base arrays
High temperature reaction, compatibility with functional group

Product overview

6 Different Diversification Groups

Reaction Conditions

Key variables

The BMO kits enable, in three simple steps, synthesis of metabolites directly from the parent drug.

Available Biomimetic Oxidation Kits

This is a 2 step process:

Available Glucuronidation Kits

Product overview

6 Different Diversification Groups

12 conditions with AgF, TMPyF, Selectfluor and NFSI

The BMO kits enable, in three simple steps,
synthesis of metabolites directly from the parent drug.


	Amide Coupling Kits

The amide coupling kits are ideal tools for the optimization of amide bond formation. This enables to conven-iently screen multiple reaction conditions simultaneously using pre-weighed reagents. We offer pre-selected arrays of reagents and salts or custom arrays depending on your needs.

Amide_Coupling_Kits_Hepatochem_Interchim_0817

Standard Protocol: The vials are loaded with 10 μmol of reagent and a stirring bar. Reaction can be performed from
0.2 M in 50 μl to 0.05 M in 200 μl at 1/1 ratio acid and coupling reagent.

Carbodiimide coupling reagent kit


Catalog Ref. # HCK1005-01-002: This kit contains the most common DCC derivatives and ethyl(hydroxyimino) cyanoacetate as a safe alternative to HOBt.

Name	CAS Number	Quantity	Amount
DCC	538-75-0	4x vial	10 μmol
DIC	693-13-0	4x vial	10 μmol
EDC, HCl	25952-53-8	4x vial	10 μmol
ethyl(hydroxyimino)cyanoacetate	3849-21-6	2x vial	50 μmol

Aminium coupling reagent kit


Catalog Ref. # HCK1005-01-004: This kit contains the most common derivatives of HATU and ethyl(hydroxyimino) cyanoacetate as a safe alternative to HOBt.

Name	CAS Number	Quantity	Amount
HATU	148893-10-1	2x vial	10 μmol
HBTU	94790-37-1	2x vial	10 μmol
HCTU	330645-87-9	2x vial	10 μmol
COMU^®	1075198-30-9	2x vial	10 μmol
HDMC	1082951-62-9	2x vial	10 μmol
HDMA	958029-37-3	2x vial	10 μmol
ethyl(hydroxyimino)cyanoacetate	3849-21-6	2x vial	70 μmol

COMU is a registered trademark of Luxembourg Bio Technologies Ltd.

Phosphonium coupling reagent kit


Catalog Ref. # HCK1005-01-006: This kit contains the most common derivatives of PyBOP and ethyl(hydroxyimino)cyanoacetate as a safe alternative to HOBt.

Name	CAS Number	Quantity	Amount
PyBOP^®	128625-52-5	2x vial	10 μmol
PyAOP	156311-83-0	2x vial	10 μmol
TPTDP	893413-42-8	2x vial	10 μmol
BroP	50296-37-2	2x vial	10 μmol
PyBrop	132705-51-2	2x vial	10 μmol
DEPBT	56602-33-6	2x vial	10 μmol
ethyl(hydroxyimino)cyanoacetate	3849-21-6	2x vial	70 μmol

PyBOP is a registered trademark of Merck KGaA.

First choice array kit

Catalog Ref. # HCK1005-01-007: The first choice array contains a selection of the most representative coupling reagents from the 3 reagent classes; Carboddimide, Aminium and Phosphonium salts. We included ethyl (hydroxyimino)cyanoacetate) as a safe alternative to HOBt. We can also create any custom array that would fit your needs.

Name	CAS Number	Quantity	Amount
DIC	693-13-0	2x vial	10 μmol
EDC, HCl	25952-53-8	2x vial	10 μmol
HATU	148893-10-1	2x vial	10 μmol
COMU^®	1075198-30-9	2x vial	10 μmol
PyBOP^®	128625-52-5	2x vial	10 μmol
DEPBT	56602-33-6	2x vial	10 μmol
ethyl(hydroxyimino)cyanoacetate*	3849-21-6	2x vial	70 μmol
PyBOP is a registered trademark of Merck KGaA. COMU is a registered trademark of Luxembourg Bio Technologies Ltd.


	Suzuki-Miyaura Coupling Kits

Suzuki-Miyaura Coupling Kits

Product overview: The Suzuki-Miyaura coupling kits are ideal tools for the investigation of chemical reaction conditions. These kits enable you to conveniently screen multiple reaction simultaneously using pre-weighed catalysts and reagents. The kit contains all reagents to perform the reaction conditions. # HCK1003-01-001: Includes 1 set of reagents and solvents with 6 catalysts & 4 bases # HCK1003-01-002: Includes 1 set of reagents and solvents with 8 catalysts & 4 bases Kit contents: 4 reaction vials of each catalysts, 4 bases in aqueous solution at 1M concentration and 4 solvents. Catalysts available: Pd(PPh₃)₄, Pd(dppf)₂Cl₂, PdOAc₂/SPhos, PdOAc₂/XPhos, Pd₂(dba)₃/SPhos, Pd₂(dba)₃/XPhos, PdOAc₂/CataCXium^® A and Pd(Amphos)Cl₂ Bases: 1M aqueous solutions of Na₂CO₃, K₂CO₃, K₃PO₄ and Cs₂CO₃ Solvents: Dioxane, n-Butanol, DMF and acetonitrile (sparged with Argon). Reaction Conditions

	Catalysts
	Pd(PPh₃)₄	Pd(dppf)₂ Cl₂	PdOAc₂ SPhos	PdOAc₂ XPhos	Pd₂(dba)₃ SPhos	Pd₂(dba)₃ XPhos	PdOAc₂ CataCXium^®A	Pd(Amphos) Cl₂
Na₂CO₃	Primary array HCK1003-01-001 6 catalysts & 4 bases						Extended array HCK1003-01-002 8 catalysts & 4 bases
K₂CO₃
K₃PO₄
Cs₂CO₃
cataCXium is a registered trademark of Evonik Degussa GmbH.


	Pd Catalyzed Amination Kits

Pd Catalyzed Amination Kits


Product overview: The Pd Catalyzed Amination Kits are ideal tools for the investigation of most common precatalysts and bases. These kits enable you to conveniently screen multiple reaction conditions simultaneously using pre-weighed catalysts and reagents. The kit contains all reagents and supplies to perform the reaction conditions. Hepatochem offer pre-selected arrays of precatalysts and salts or custom arrays depending on your needs. Palladium catalyzed amination (Buchwald-Hartwig amination) can be performed using a wide variety of palladium sources, ligands, bases and solvents. Hepatochem designed 2 kits using a combination of palladium precatalysts with either strong bases or weak bases. Key variables
Pd Source: Pd(OAc)₂,Pd(dppf)₂Cl₂, Pd-Precatalysts… Ligand: Phosphine derivatives, BrettPhos, RuPhos, XPhos… Base: Na₂CO₃, Cs₂CO₃, K₃PO₄, LHMDS, NaOtBu, P2-Et… Solvent: Dioxane, nBuOH, tBuOH, Toluene, DMF, CH₃CN… Temperature: rt -> 120°C

Weak base arrays High temperature reaction, compatibility with functional group
	Step 1 Prepare solution of substrates	Step 2 Transfer in reaction vials containing coupling reagents	Step 3 Stir the reaction vials in the reaction block at desired temperature

3-Step protocol

Pd Amination weak bases kits (Includes 2 set of reagents). # HCK1004-01-002: 5 Catalysts and 3 bases combinations premixed in same vial. # HCK1004-01-004: 8 Catalysts and 3 bases combinations premixed in same vial.

Substrate 15 μmol	Weak Bases 30 μmol (2 eq)
Precatalysts 1.5 µmol (10%)	K₂CO₃	Cs₂CO₃	K₃PO₄
BrettPhosG2	Primary array HCK1004-01-002 5 catalysts & 3 bases
RuPhosG2
XPhosG2
tBuXPhosG3
tBuBrettG3
Pd₂dba₃/ dppf	Extended array HCK1004-01-004 8 catalysts & 3 bases
Pd(PtBu₃)₂
Pd(OAc)₂/CataCXium^® A

# HCK1004-01-006: 8 Catalysts and 3 bases combinations premixed in same vial.
# HCK1004-01-007: 8 Catalysts and 4 bases combinations premixed in same vial.
# HCK1004-01-008: 8 Catalysts and 3 bases combinations premixed in same vial.
# HCK1004-01-009: 8 Catalysts and 4 bases combinations premixed in same vial.

Substrate 15 μmol	Weak Bases 30 μmol (2 eq)
Precatalysts 1.5 µmol (10%)	K₂CO₃	Cs₂CO₃	K₃PO₄	KOAc
BrettPhosG2	Primary array HCK1004-01-006 8 catalysts & 3 bases			Extended array HCK1004-01-007 8 catalysts & 4 bases
RuPhosG2
XPhosG2
tBuXPhosG3
tBuBrettG3
AmphosG3
AdBrettPhosG3
CataCXium^® A G3

DavePhosG3	Primary array HCK1004-01-008 8 catalysts & 3 bases			Extended array HCK1004-01-009 8 catalysts & 4 bases
JackiePhosG3
JosiphosG3
P(t-Bu)3G4
PCy3G4
RockPhosG3
SPhosG3
XantphosG3

Strong base arrays
No need to handle strong bases. Simple protocol.	Step 1 Prepare solution of substrates	Step 2 Transfer in vials containing catalyst and mix	Step 3 Transfer in reaction vials containing base	Step 4 Stir the reaction vials in the reaction block at desired temperature



Pd Amination strong bases kits (Includes 2 set of reagents). # HCK1004-01-003: 5 Catalysts and 2 bases in separated vials. # HCK1004-01-005: 8 Catalysts and 3 bases in separated vials. # HCK1004-01-014: 8 Catalysts and 2 bases in separated vials.

Substrate 15 μmol	Strong Bases 22.5 μmol (1.5 eq)
Precatalysts 1.5 µmol (10%)	NaOtBu	LHMDS	P2-Et
BrettPhosG2	Primary array HCK1004-01-003 5 catalysts & 2 bases		Extended array HCK1004-01-005 8 catalysts & 3 bases
RuPhosG2
XPhosG2
tBuXPhosG3
tBuBrettG3
Pd₂dba₃/ dppf	Extended array HCK1004-01-014 8 catalysts & 2 bases
Pd(PtBu₃)₂
Pd(OAc)₂/CataCXium^® A

# HCK1004-01-010: 8 Catalysts and 2 bases combinations premixed in same vial.
# HCK1004-01-011: 8 Catalysts and 3 bases combinations premixed in same vial.
# HCK1004-01-012: 8 Catalysts and 2 bases combinations premixed in same vial.
# HCK1004-01-013: 8 Catalysts and 3 bases combinations premixed in same vial.

Substrate 15 μmol	Strong Bases 22.5 μmol (1.5 eq)
Precatalysts 1.5 µmol (10%)	NaOtBu	LHMDS	P2-Et
BrettPhosG2	Primary array HCK1004-01-010 8 catalysts & 2 bases		Extended array HCK1004-01-011 8 catalysts & 3 bases
RuPhosG2
XPhosG2
tBuXPhosG3
tBuBrettG3
AmphosG3
AdBrettPhosG3
CataCXium^® A G3

DavePhosG3	Primary array HCK1004-01-012 8 catalysts & 2 bases		Extended array HCK1004-01-013 8 catalysts & 3 bases
JackiePhosG3
JosiphosG3
P(t-Bu)3G4
PCy3G4
RockPhosG3
SPhosG3
XantphosG3

Weak & strong base array

Pd Amination weak & strong bases kits (Includes 2 set of reagents). # HCK1004-01-015: 8 Catalysts and Cs₂CO₃ combinations premixed in same vial and 8 Catalysts and NaOtBu in separated vials

Substrate 15 μmol	Strong Bases 22.5 μmol (1.5 eq)	Weak Bases 30 μmol (2 eq)
Precatalysts 1.5 µmol (10%)	NaOtBu	Cs₂CO₃
BrettPhosG2	Array HCK1004-01-015 8 catalysts & 2 bases
RuPhosG2
XPhosG2
tBuXPhosG3
tBuBrettG3
Pd₂dba₃/ dppf
Pd(PtBu₃)₂
Pd(OAc)₂/CataCXium^® A


	Ullmann Reaction Kit


	Alkoxylation and Acetoxylation Kits

Diversity Kit: 4 different functionalizations

C-H Alkoxylation is one of the most common C-H functionalization described in literature. The kit is designed to conveniently screen both alkoxylation & acetoxylation reaction conditions using PdOAc₂ as catalyst and several oxidants and additives.

Kit # HCK1007-01-001: Includes 2 set of reagents; Catalyst and oxidant are mixed in same vial. Substrate solution is prepared in DMF as one common stock and added to all 4 for solvents. Screen four solvents with three reaction conditions. 10 mol% Pd(OAc)₂, 1 equiv. PhI(OAc)₂.

Transformation	...	CuOAc₂	Ag₂CO₃
H -> OMe	10 mol% PdOAc2 1 equiv. PhIOAc2
H -> OEt
H -> OiPr
H -> OAc

Salt Effect on C-H functionalization: Optimization Kit: 5 different salts

It has been reported that salt can improve and promote C-H functionalization. The kit is designed to facilitate the screen of multiple salts simultaneously. These kits contains 5 different salts CuOAc₂, Ag₂CO₃, K₂CO₃, Cs₂CO₃ and MgSO₄

Kit # HCK1007-01-002: Screen 1 solvent with 12 reaction conditions. 10 mol% PdOAc₂, 1 or 2 equivalents of PhIOAc₂ with 5 different salts. Prepare one solution in solvent or mixture in DMF if solubility issues.

	Array with 12 reaction conditions
	...	CuOAc₂	Ag₂CO₃	K₂CO₃	Cs₂CO₃	MgSO₄
10% Pd(OAc)₂	1 equiv. PhI(OAc)₂
10 % Pd(OAc)₂	2 equiv. PhI(OAc)₂


	Biomimetic Oxydation Kits

Metabolite Production Made Easy
Product overview: HepatoChem has developed a revolutionary way to screen, optimize, and produce metabolites directly from drug candidates. The BMO Kit exploits an optimized panel of catalytic chemical reaction conditions using or-ganometallic catalysts in a multi-well parallel format. This tool mimics the suite of cytochrome P450 enzymes (CYP) present in human hepatocytes, offering the researcher a unique synthetic chemical liver. The BMO kits enable, in three simple steps, synthesis of metabolites directly from the parent drug.

Screen	Optimize	Produce

1) Perform the primary screen. Select desired metabolite wells.	2) Perform the optimization kit. Identify best production conditions.	3) Scale-up and isolate your metabolite.

Available Biomimetic Oxidation Kits
BMO Screening Kit		# HCK1001-01-001
	Perform the primary screen. Select desired metabolite wells. Order corresponding optimization kit. Complete kit includes all solvents and reagents for 2x25 screening reaction conditions. 2 plates included.
BMO Optimization Kit		# HCK1001-02-xxx
	Perform the optimization kit. Identify best production conditions. Order corresponding production kit. Complete kit includes all solvents and reagents for optimization of selected screening reaction conditions. 1 plate included.
BMO Production Kit		# HCK1001-03-xxx-10
	Scale-up and produce your metabolite. Complete kit includes all solvents and reagents for your metabolite at 12.5 μmol scale or more.


	Glucuronidation Kits

Metabolite Production Made Easy
Product overview: HepatoChem has developed a revolutionary way to screen, optimize, and produce metabolites directly from drug candidates. The glucuronidation kit exploits an optimized panel of chemical reaction conditions using coupling reagents in a multi-well parallel format. This kit suite is designed to survey chemical reaction conditions that produce O glucuronides. The reaction conditions are derivative of the Koenigs-Knorr reaction. This is a 2 step process:

1) Coupling with glucuronidation reagent

2) De-protection with base solution



This kit is using 4 different salts (Ag₂CO₃, Ag₂O, Cs₂CO₃ and Na₂CO₃) with 2 different solvents (CH₃CN and CHCl₃), 8 reaction conditions as well as 2 reaction conditions using BF₃. The first step is performed at 25°C overnight except for BF₃ conditions which are performed at 0°C. Because the reactivity of the substrate may vary, different reaction temperatures or reaction time may be explored. Also we encourage the user to analyze the reaction mixture after the first step, in order to identify the reaction conditions that form the most protected glucuronide product. The second step consists of de-protecting the intermediate using NaOH/MeOH solution or LiOH/MeOH solution. The optimum quantity needed for the protection may vary due to the functional groups present on the substrate as well as the stability of the final product.

Available Glucuronidation Kits
Glucuronidation refill kit		# HCK1002-01-001
	Glucuronidation array kit (10 reaction conditions) to generate O glucuronide metabolite. This kit includes 2 refill of reagents.
Glucuronidation optimization kit		# HCK1002-02-XXX
	Optimization array kit (4 reaction conditions) to optimize O glucuronide metabolite production. This kit includes 4 refill of reagents.
Glucuronidation production kit		# HCK1002-03-XXX
	Production kit to generate O glucuronide metabolite at 12.5 μmol scale. This kit includes 4 refill of reagents.


	Sulfinate Alkylation Diversification Kits

The sulfinate alkylation reaction described by Prof. Baran is a powerful late stage functionalization tool. Hepatochem kit allows to conveniently produce in one step 6 different analogues of a lead compound in mg quantities. Each reaction vial contains 100 µmol of sulfinate alkylation reagent (pre-weighed) and a stirring bar to react with 50 µmol of substrate. C-H functionalization will primarily occur on electron-deficient heteroarenes at one or several positions.

Sulfinate_Diversification_Groups_Interchim_0618

Kit contents HCK1013-01-001: 2 reaction vials of each reagents (100 µmol), 12 reaction vials total

	Zinc difluoro methane sulfinate	Zinc trifluoro methane sulfinate	Sodium 1,1-difluoro ethane sulfinate	Zinc trifluoro ethane sulfinate	Zinc isopropyl sulfinate	Sodium trifluoro propyl sulfinate

MW (g/mol)	295.55	331.53	152.10	359.58	279.69	184.11
CAS Number	1355729-38-2	39971-65-8	1422738-67-7	1416821-53-8	1416821-55-0	1263377-91-8

HepatoChem kit is now available in 2 sizes : A small scale kit to screen the chemistry using multiple solvents (HCK1013-01-002) and a production kit (HCK1013-01-001) described above.

Literature references:
Ming Yan, Julian C. Lo, Jacob T. Edwards, and Phil S. Baran J. Am. Chem. Soc., 2016, 138 (39), pp 12692–12714
Fionn O’Hara, Donna G. Blackmond*, and Phil S. Baran J. Am. Chem. Soc., 2013, 135 (32), pp 12122–12134


	Fluorination Kit


	EvoluChem supplies


EvoluChem supplies

	Starter Kit 1 reaction block (24x 2ml vial, 32X 0.3ml vial, 4X 2Dram vial), 1 decapper for 8 mm crimped vial and 1 syringe Hamilton 81000. HCK1006-01-001


	EvoluChem Block fits 3 types of vials 1 reaction block (24x 2ml vial, 32x 0.3ml vial, 4x 2Dram vial) HCK1006-01-002


	EvoluChem Block fits 96x 0.3ml vials 1 reaction block (96x 0.3ml vial) HCK1006-01-003


	Micro stir bar 2 x 2 mm 50 stir bars HCK1006-01-012


	Micro stir bar 2 x 7 mm 50 stir bars HCK1006-01-015


	Reaction block 48 x 2 ml vials 1 Reaction block 48 x 2 ml vials HCK1006-01-032

Ullmann Reaction Kit

Product overview: The Ullmann reaction is a interesting alternative to palladium based cross-coupling chemistry. These reaction conditions work with amide, aromatic amine or indole. The Ullmann reaction kit enables to conveniently screen multiple ligands and bases simultaneously using pre-weighed catalysts and reagents.

# HCK1011-01-001. Kit contents: 2 reaction vials of each catalyst system and base, 36 reaction vials total

12 conditions with AgF, TMPyF, Selectfluor and NFSI
Kit HCK1008-01-001: Includes 2 sets of reagents; Catalyst and oxidant are mixed in the same vial.

Copper Iodide / Ligand

Phenanthroline

1,2-cyclohexane diamine

N,N´-Dimethyl ethylene
diamine

Isobutyryl
cyclohexanone

array
HCK1011-01-001
6 catalyst systems & 3 bases