3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid

• ChemBase ID: 278810
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H15ClN2O3/c1-12(2,3)15-11(18)14-9-6-7(10(16)17)4-5-8(9)13/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
• InChIKey: UYFBRYHMQGKOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid
• Synonyms: 3-[(tert-butylcarbamoyl)amino]-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD11538464
• PubChem SID: 164334720
• PubChem CID: 28786246

CALCULATED PROPERTIES

• Acid pKa: 3.9396837
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.84920406
• LogD (pH = 7.4): -0.7759707
• Log P: 2.416674
• Molar Refractivity: 70.361 cm^3
• Polarizability: 26.16204 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%