5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid

• ChemBase ID: 278859
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: c1(C(=O)O)c(ccc(NC(=O)NC(C)(C)C)c1)Cl
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C12H15ClN2O3/c1-12(2,3)15-11(18)14-7-4-5-9(13)8(6-7)10(16)17/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
• InChIKey: CDMIDRRQJYBWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid
• Synonyms: 5-[(tert-butylcarbamoyl)amino]-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD12538963
• PubChem SID: 164334769
• PubChem CID: 53537241

CALCULATED PROPERTIES

• Acid pKa: 2.9022808
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.13408127
• LogD (pH = 7.4): -1.0684311
• Log P: 2.416674
• Molar Refractivity: 70.361 cm^3
• Polarizability: 26.161684 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.675

Product Information

• Purity: 95%