1809-0012 Screening compound: (2E)-3-(2,6-dichloro-3-nitrophenyl)-2-(5-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile

1809-0012 Screening compound: (2E)-3-(2,6-dichloro-3-nitrophenyl)-2-(5-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile
1809-0012 Screening compound: (2E)-3-(2,6-dichloro-3-nitrophenyl)-2-(5-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1809-0012
(2E)-3-(2,6-dichloro-3-nitrophenyl)-2-(5-methyl-1H-1,3-benzodiazol-2-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

1809-0012

Molecular Formula

C17H10Cl2N4O2 (C17 H10 Cl2 N4 O2)

Compound Name

(2E)-3-(2,6-dichloro-3-nitrophenyl)-2-(5-methyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile

IUPAC name

(2E)-3-(26-dichloro-3-nitrophenyl)-2-(5-methyl-1H-13-benzodiazol-2-yl)prop-2-enenitrile

SMILES

Cc(cc1)cc2c1[nH]c(/C(/C#N)=C/c(c(Cl)c(cc1)[N+]([O-])=O)c1Cl)n2

InChI

InChI=1S/C17H10Cl2N4O2/c1-9-2-4-13-14(6-9)22-17(21-13)10(8-20)7-11-12(18)3-5-15(16(11)19)23(24)25/h2-7H,1H3,(H,21,22)

InChI Key

GVCJVUNXVPVDAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01029519

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.2

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.757

Distribution Coefficient, logD

4.757

Water Solubility, LogSw

-5.10

Polar Surface Area

69.395

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

1.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.90

1809-0012 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1809-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1809-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1809-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1809-0012
  • 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 1809-0012 available by request