1300-0269 Screening compound: 3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid

1300-0269 Screening compound: 3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid
1300-0269 Screening compound: 3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1300-0269
3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid

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

1300-0269

Molecular Formula

C11H12N2O2S (C11 H12 N2 O2 S)

Compound Name

3-(3-methyl-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid

IUPAC name

3-(3-methyl-2-sulfanylidene-23-dihydro-1H-13-benzodiazol-1-yl)propanoic acid

SMILES

CN(c(cccc1)c1N1CCC(O)=O)C1=S

InChI

InChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)

InChI Key

MSSKJZNLJOAGRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00725603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

236.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.703

Distribution Coefficient, logD

-1.804

Water Solubility, LogSw

-1.67

Polar Surface Area

33.212

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

1300-0269 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Fragments Library (11262 compounds)

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Fragments
  • Pool

References: we are preparing a list of scientific research reports with 1300-0269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1300-0269?
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What is the minimum amount of 1300-0269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1300-0269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1300-0269
  • 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 1300-0269 available by request