S823-6547 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclopropanecarboxamide

S823-6547 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclopropanecarboxamide
S823-6547 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-6547
N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclopropanecarboxamide

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

S823-6547

Molecular Formula

C16H20ClFN2O2 (C16 H20 ClFN2 O2)

Compound Name

N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclopropanecarboxamide

IUPAC name

N-[(3S4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide

SMILES

OC[C@@H](CN(Cc(cc1)cc(Cl)c1F)C1)[C@H]1NC(C1CC1)=O

InChI

InChI=1S/C16H20ClFN2O2/c17-13-5-10(1-4-14(13)18)6-20-7-12(9-21)15(8-20)19-16(22)11-2-3-11/h1,4-5,11-12,15,21H,2-3,6-9H2,(H,19,22)/t12-,15+/m0/s1

InChI Key

KMGIIBVIMAIYRX-SWLSCSKDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.8

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

1.666

Distribution Coefficient, logD

0.167

Water Solubility, LogSw

-2.63

Polar Surface Area

46.179

Acid Dissociation Constant (pKa)

15.68

Base Dissociation Constant (pKb)

8.88

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S823-6547 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S823-6547 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-6547?
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What is the minimum amount of S823-6547 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-6547
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-6547
  • 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 S823-6547 available by request