2-chloro-5-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid

• ChemBase ID: 278519
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: c1(C(=O)O)c(ccc(NC(=O)NCC(C)(C)C)c1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)O)Cl)NCC(C)(C)C
• InChI: InChI=1S/C13H17ClN2O3/c1-13(2,3)7-15-12(19)16-8-4-5-10(14)9(6-8)11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
• InChIKey: FICKSUAERDRZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid
• Synonyms: 2-chloro-5-{[(2,2-dimethylpropyl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD13281823
• PubChem SID: 164334429
• PubChem CID: 53535292

CALCULATED PROPERTIES

• Acid pKa: 2.90229
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4342696
• LogD (pH = 7.4): -0.500086
• Log P: 2.9850183
• Molar Refractivity: 74.6977 cm^3
• Polarizability: 27.988821 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%