4-carbamoylcyclohexane-1-carboxylic acid

• ChemBase ID: 256114
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(C1CCC(C(=O)O)CC1)N
• Canonical SMILES: NC(=O)C1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H13NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)
• InChIKey: ZATPPBWCNUNFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-carbamoylcyclohexane-1-carboxylic acid
• Synonyms: 4-(aminocarbonyl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09814965
• PubChem SID: 164312024
• PubChem CID: 13607383

CALCULATED PROPERTIES

• Acid pKa: 4.4276285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8001973
• LogD (pH = 7.4): -2.5605989
• Log P: 0.3059584
• Molar Refractivity: 41.908 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%