4-chloro-2-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzoic acid

• ChemBase ID: 153815
• Molecular Formular: C15H10ClF3N2O3
• Molecular Mass: 358.6997096
• Monoisotopic Mass: 358.03320453
• SMILES: c1cc(cc(c1)NC(=O)Nc1cc(ccc1C(=O)O)Cl)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10ClF3N2O3/c16-9-4-5-11(13(22)23)12(7-9)21-14(24)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H,22,23)(H2,20,21,24)
• InChIKey: GNCZTZCPXFDPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzoic acid
• IUPAC Traditional name: 4-chloro-2-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzoic acid
• Synonyms: 4-Chloro-2-[3-(3-trifluoromethyl-phenyl)-ureido]benzoic acid; NS3694

Database IDs

• CAS Number: 426834-38-0
• MDL Number: MFCD00249000
• PubChem SID: 24724557; 162247954
• PubChem CID: 10109069

CALCULATED PROPERTIES

• Acid pKa: 3.527752
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.943152
• LogD (pH = 7.4): 1.5411694
• Log P: 4.908131
• Molar Refractivity: 84.0875 cm^3
• Polarizability: 29.63321 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL; H2O: insoluble <5 mg/mL
• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... GRIK1(2897)

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C15H10ClF3N2O3

DETAILS

Sigma Aldrich - N7787

Biochem/physiol Actions
NS3694 is an Inhibitor of apoptosome formation.