2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 57309
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)
• InChIKey: CANPECYEYBATAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-[N-(4-Chlorophenyl)carbamoyl]cyclohexanecarboxylic acid; 2-{[(4-Chlorophenyl)amino]-carbonyl}cyclohexanecarboxylic acid; 2-{[(4-chlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid

Database IDs

• CAS Number: 101937-67-1
• MDL Number: MFCD00590283
• PubChem SID: 162062072
• PubChem CID: 294983

CALCULATED PROPERTIES

• Acid pKa: 4.1220946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.758574
• LogD (pH = 7.4): 0.06632756
• Log P: 3.1512475
• Molar Refractivity: 73.1679 cm^3
• Polarizability: 27.955122 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false