S831-3486 Screening compound: 2-(3-fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

S831-3486 Screening compound: 2-(3-fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
S831-3486 Screening compound: 2-(3-fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-3486
2-(3-fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

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

S831-3486

Molecular Formula

C19H21FN2O2 (C19 H21 FN2 O2)

Compound Name

2-(3-fluorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

IUPAC name

2-(3-fluorophenyl)-1-[(3S4S)-3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

SMILES

COC[C@@H](CN(C1)C(Cc2cccc(F)c2)=O)[C@H]1c1ncccc1

InChI

InChI=1S/C19H21FN2O2/c1-24-13-15-11-22(12-17(15)18-7-2-3-8-21-18)19(23)10-14-5-4-6-16(20)9-14/h2-9,15,17H,10-13H2,1H3/t15-,17+/m0/s1

InChI Key

SMWLQRFQBPWWRY-DOTOQJQBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.339

Distribution Coefficient, logD

2.338

Water Solubility, LogSw

-2.75

Polar Surface Area

33.792

Acid Dissociation Constant (pKa)

17.55

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.84

S831-3486 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 S831-3486 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-3486?
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What is the minimum amount of S831-3486 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-3486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-3486
  • 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 S831-3486 available by request