2-(cyclohexylcarbamoyl)benzoic acid

• ChemBase ID: 299402
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1ccc(c(c1)C(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h4-5,8-10H,1-3,6-7H2,(H,15,16)(H,17,18)
• InChIKey: HECNJWVSWIBMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylcarbamoyl)benzoic acid
• IUPAC Traditional name: 2-(cyclohexylcarbamoyl)benzoic acid
• Synonyms: N-Cyclohexylphthalamic acid; 2-(N-Cyclohexylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19357-06-3
• MDL Number: MFCD00029411
• PubChem SID: 180684933
• PubChem CID: 3468714

CALCULATED PROPERTIES

• Acid pKa: 3.6632066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6700414
• LogD (pH = 7.4): -0.815519
• Log P: 2.5044155
• Molar Refractivity: 68.3035 cm^3
• Polarizability: 25.823206 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%