8013-9479 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}phenyl 4-bromobenzoate

8013-9479 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}phenyl 4-bromobenzoate
8013-9479 Screening compound: 4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}phenyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9479
4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}phenyl 4-bromobenzoate

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

8013-9479

Molecular Formula

C24H13BrClF3N2O3 (C24 H13 BrClF3 N2 O3)

Compound Name

4-{(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-cyano-3-oxo-1-propenyl}phenyl 4-bromobenzoate

IUPAC name

4-[(1E)-2-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-2-cyanoeth-1-en-1-yl]phenyl 4-bromobenzoate

SMILES

N#C/C(/C(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)=C\c(cc1)ccc1OC(c(cc1)ccc1Br)=O

InChI

InChI=1S/C24H13BrClF3N2O3/c25-18-6-3-15(4-7-18)23(33)34-19-8-1-14(2-9-19)11-16(13-30)22(32)31-21-12-17(24(27,28)29)5-10-20(21)26/h1-12H,(H,31,32)

InChI Key

OYWSSIUAHSXVSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155232

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.73

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.905

Distribution Coefficient, logD

5.143

Water Solubility, LogSw

-6.85

Polar Surface Area

60.066

Acid Dissociation Constant (pKa)

5.65

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.17

8013-9479 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 8013-9479 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-9479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9479
  • 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 8013-9479 available by request