S836-5294 Screening compound: 1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

S836-5294 Screening compound: 1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide
S836-5294 Screening compound: 1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S836-5294
1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S836-5294

Molecular Formula

C16H21ClN2O2 (C16 H21 ClN2 O2)

Compound Name

1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

IUPAC name

(3S4S)-1-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(hydroxymethyl)pyrrolidine-3-carboxamide

SMILES

OC[C@@H](CN(Cc1cccc(Cl)c1)C1)[C@H]1C(NC1CC1)=O

InChI

InChI=1S/C16H21ClN2O2/c17-13-3-1-2-11(6-13)7-19-8-12(10-20)15(9-19)16(21)18-14-4-5-14/h1-3,6,12,14-15,20H,4-5,7-10H2,(H,18,21)/t12-,15+/m0/s1

InChI Key

RJNCTMVMJKHYID-SWLSCSKDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.81

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

-0.920

Water Solubility, LogSw

-2.45

Polar Surface Area

45.789

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

9.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S836-5294 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S836-5294 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S836-5294?
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What is the minimum amount of S836-5294 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S836-5294
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S836-5294
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S836-5294 available by request