8004-5290 Screening compound: 4-(4-bromo-2-methylanilino)-4-oxobutanoic acid

8004-5290 Screening compound: 4-(4-bromo-2-methylanilino)-4-oxobutanoic acid
8004-5290 Screening compound: 4-(4-bromo-2-methylanilino)-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-5290
4-(4-bromo-2-methylanilino)-4-oxobutanoic 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

8004-5290

Molecular Formula

C11H12BrNO3 (C11 H12 BrNO3)

Compound Name

4-(4-bromo-2-methylanilino)-4-oxobutanoic acid

IUPAC name

3-[(4-bromo-2-methylphenyl)carbamoyl]propanoic acid

SMILES

Cc(cc(cc1)Br)c1NC(CCC(O)=O)=O

InChI

InChI=1S/C11H12BrNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)

InChI Key

PHUOHCZHYKRVRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00033282

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.13

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.608

Distribution Coefficient, logD

-1.342

Water Solubility, LogSw

-1.99

Polar Surface Area

51.074

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

8004-5290 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8004-5290 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-5290?
Check Price and Availability of 8004-5290, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8004-5290 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-5290
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-5290
  • 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 8004-5290 available by request