S823-5051 Screening compound: N-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}acetamide

S823-5051 Screening compound: N-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}acetamide
S823-5051 Screening compound: N-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-5051
N-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}acetamide

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

S823-5051

Molecular Formula

C16H23ClN2O4 (C16 H23 ClN2 O4)

Compound Name

N-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}acetamide

IUPAC name

N-[(3S4R)-1-[(2-chloro-34-dimethoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]acetamide

SMILES

CC(N[C@@H]1[C@@H](CO)CN(Cc(c(Cl)c2OC)ccc2OC)C1)=O

InChI

InChI=1S/C16H23ClN2O4/c1-10(21)18-13-8-19(7-12(13)9-20)6-11-4-5-14(22-2)16(23-3)15(11)17/h4-5,12-13,20H,6-9H2,1-3H3,(H,18,21)/t12-,13+/m0/s1

InChI Key

ORSURYQJEAVUNY-QWHCGFSZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.82

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.881

Distribution Coefficient, logD

-1.833

Water Solubility, LogSw

-2.44

Polar Surface Area

61.174

Acid Dissociation Constant (pKa)

15.93

Base Dissociation Constant (pKb)

10.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S823-5051 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with S823-5051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-5051?
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What is the minimum amount of S823-5051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-5051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-5051
  • 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 S823-5051 available by request