3-cyclohexaneamidobenzoic acid

• ChemBase ID: 256950
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H17NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h4,7-10H,1-3,5-6H2,(H,15,16)(H,17,18)
• InChIKey: UKYBHQDUVKBFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexaneamidobenzoic acid
• IUPAC Traditional name: 3-cyclohexaneamidobenzoic acid
• Synonyms: 3-[(cyclohexylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00442695
• PubChem SID: 164312860
• PubChem CID: 1133567

CALCULATED PROPERTIES

• Acid pKa: 3.9195998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3952318
• LogD (pH = 7.4): -0.22131385
• Log P: 2.9820414
• Molar Refractivity: 69.3794 cm^3
• Polarizability: 26.021873 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.229

Product Information

• Purity: 95%