1180-0247 Screening compound: (E)-4-(2-bromo-4-methylanilino)-4-oxo-2-butenoic acid

1180-0247 Screening compound: (E)-4-(2-bromo-4-methylanilino)-4-oxo-2-butenoic acid
1180-0247 Screening compound: (E)-4-(2-bromo-4-methylanilino)-4-oxo-2-butenoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1180-0247
(E)-4-(2-bromo-4-methylanilino)-4-oxo-2-butenoic acid

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

1180-0247

Molecular Formula

C11H10BrNO3 (C11 H10 BrNO3)

Compound Name

(E)-4-(2-bromo-4-methylanilino)-4-oxo-2-butenoic acid

IUPAC name

(2E)-3-[(2-bromo-4-methylphenyl)carbamoyl]prop-2-enoic acid

SMILES

Cc(cc1)cc(Br)c1NC(/C=C/C(O)=O)=O

InChI

InChI=1S/C11H10BrNO3/c1-7-2-3-9(8(12)6-7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)

InChI Key

PCYBUNMDTUSBNX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00807175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

284.11

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.614

Distribution Coefficient, logD

-1.844

Water Solubility, LogSw

-2.81

Polar Surface Area

51.074

Acid Dissociation Constant (pKa)

2.94

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.09

1180-0247 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 1180-0247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1180-0247?
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What is the minimum amount of 1180-0247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1180-0247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1180-0247
  • 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 1180-0247 available by request