8013-9604 Screening compound: 4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxo-1-propenyl]phenyl 4-methoxybenzoate

8013-9604 Screening compound: 4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxo-1-propenyl]phenyl 4-methoxybenzoate
8013-9604 Screening compound: 4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxo-1-propenyl]phenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9604
4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxo-1-propenyl]phenyl 4-methoxybenzoate

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

8013-9604

Molecular Formula

C25H19N3O7 (C25 H19 N3 O7)

Compound Name

4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxo-1-propenyl]phenyl 4-methoxybenzoate

IUPAC name

4-[(1E)-2-cyano-2-[(2-methoxy-4-nitrophenyl)carbamoyl]eth-1-en-1-yl]phenyl 4-methoxybenzoate

SMILES

COc(cc1)ccc1C(Oc1ccc(/C=C(/C(Nc(ccc([N+]([O-])=O)c2)c2OC)=O)\C#N)cc1)=O

InChI

InChI=1S/C25H19N3O7/c1-33-20-10-5-17(6-11-20)25(30)35-21-8-3-16(4-9-21)13-18(15-26)24(29)27-22-12-7-19(28(31)32)14-23(22)34-2/h3-14H,1-2H3,(H,27,29)

InChI Key

OFEKJEVDAIJSMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.644

Distribution Coefficient, logD

2.796

Water Solubility, LogSw

-4.60

Polar Surface Area

108.622

Acid Dissociation Constant (pKa)

5.56

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

8013-9604 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-9604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9604?
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What is the minimum amount of 8013-9604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9604
  • 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 8013-9604 available by request