C679-1967 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile

C679-1967 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile
C679-1967 Screening compound: (2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-1967
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile

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

C679-1967

Molecular Formula

C19H11N3O2 (C19 H11 N3 O2)

Compound Name

(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile

IUPAC name

(2E)-2-(1H-13-benzodiazol-2-yl)-3-(4-oxo-4H-chromen-3-yl)prop-2-enenitrile

SMILES

N#C/C(/c1nc(cccc2)c2[nH]1)=C\C1=COc(cccc2)c2C1=O

InChI

InChI=1S/C19H11N3O2/c20-10-12(19-21-15-6-2-3-7-16(15)22-19)9-13-11-24-17-8-4-1-5-14(17)18(13)23/h1-9,11H,(H,21,22)

InChI Key

IMDPQZDHSCMMFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781280

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.236

Distribution Coefficient, logD

3.235

Water Solubility, LogSw

-3.95

Polar Surface Area

57.207

Acid Dissociation Constant (pKa)

10.05

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

C679-1967 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 C679-1967 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-1967
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-1967
  • 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 C679-1967 available by request