6594-0494 Screening compound: methyl 4-{[(2,2,2-trifluoroacetyl)carbamoyl]amino}benzoate

6594-0494 Screening compound: methyl 4-{[(2,2,2-trifluoroacetyl)carbamoyl]amino}benzoate
6594-0494 Screening compound: methyl 4-{[(2,2,2-trifluoroacetyl)carbamoyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6594-0494
methyl 4-{[(2,2,2-trifluoroacetyl)carbamoyl]amino}benzoate

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

6594-0494

Molecular Formula

C11H9F3N2O4 (C11 H9 F3 N2 O4)

Compound Name

methyl 4-{[(2,2,2-trifluoroacetyl)carbamoyl]amino}benzoate

IUPAC name

methyl 4-{[(222-trifluoroacetyl)carbamoyl]amino}benzoate

SMILES

COC(c(cc1)ccc1NC(NC(C(F)(F)F)=O)=O)=O

InChI

InChI=1S/C11H9F3N2O4/c1-20-8(17)6-2-4-7(5-3-6)15-10(19)16-9(18)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)

InChI Key

VFSCHBVCAQAFOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.144

Distribution Coefficient, logD

0.889

Water Solubility, LogSw

-2.89

Polar Surface Area

68.166

Acid Dissociation Constant (pKa)

6.17

Base Dissociation Constant (pKb)

-4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

6594-0494 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 6594-0494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6594-0494?
Check Price and Availability of 6594-0494, 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 6594-0494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6594-0494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6594-0494
  • 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 6594-0494 available by request