S831-2106 Screening compound: [1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol

S831-2106 Screening compound: [1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol
S831-2106 Screening compound: [1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-2106
[1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol

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

S831-2106

Molecular Formula

C21H26N2O2 (C21 H26 N2 O2)

Compound Name

[1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol

IUPAC name

[(3S4S)-1-(4-tert-butylbenzoyl)-4-(pyridin-2-yl)pyrrolidin-3-yl]methanol

SMILES

CC(C)(C)c(cc1)ccc1C(N(C[C@@H]1CO)C[C@@H]1c1ncccc1)=O

InChI

InChI=1S/C21H26N2O2/c1-21(2,3)17-9-7-15(8-10-17)20(25)23-12-16(14-24)18(13-23)19-6-4-5-11-22-19/h4-11,16,18,24H,12-14H2,1-3H3/t16-,18+/m0/s1

InChI Key

JBWSIFKWFUSCMV-FUHWJXTLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.993

Distribution Coefficient, logD

2.993

Water Solubility, LogSw

-3.06

Polar Surface Area

43.011

Acid Dissociation Constant (pKa)

16.43

Base Dissociation Constant (pKb)

3.23

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S831-2106 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S831-2106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-2106?
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What is the minimum amount of S831-2106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-2106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-2106
  • 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 S831-2106 available by request