Y020-5405 Screening compound: 3-(4-chloro-3-nitrophenyl)-2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-oxopropanenitrile

Y020-5405 Screening compound: 3-(4-chloro-3-nitrophenyl)-2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-oxopropanenitrile
Y020-5405 Screening compound: 3-(4-chloro-3-nitrophenyl)-2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-oxopropanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-5405
3-(4-chloro-3-nitrophenyl)-2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-oxopropanenitrile

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

Y020-5405

Molecular Formula

C16H9ClN4O3 (C16 H9 ClN4 O3)

Compound Name

3-(4-chloro-3-nitrophenyl)-2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-3-oxopropanenitrile

IUPAC name

3-(4-chloro-3-nitrophenyl)-2-(23-dihydro-1H-13-benzodiazol-2-ylidene)-3-oxopropanenitrile

SMILES

N#CC(C(c(cc1)cc([N+]([O-])=O)c1Cl)=O)=C1Nc(cccc2)c2N1

InChI

InChI=1S/C16H9ClN4O3/c17-11-6-5-9(7-14(11)21(23)24)15(22)10(8-18)16-19-12-3-1-2-4-13(12)20-16/h1-7,19-20H

InChI Key

ADEYKCXWLKYLGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03176146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.73

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.337

Distribution Coefficient, logD

3.337

Water Solubility, LogSw

-3.91

Polar Surface Area

86.160

Acid Dissociation Constant (pKa)

11.73

Base Dissociation Constant (pKb)

-3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

Y020-5405 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 Y020-5405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-5405?
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What is the minimum amount of Y020-5405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-5405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-5405
  • 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 Y020-5405 available by request