3-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 87646
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: O=C(C1CC(CCC1)N)O
• Canonical SMILES: NC1CCCC(C1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-aminocyclohexane-1-carboxylic acid
• Synonyms: 3-Aminocyclohexanecarboxylic acid

Database IDs

• CAS Number: 25912-50-9
• MDL Number: MFCD00059562
• PubChem SID: 162074686
• PubChem CID: 544887

CALCULATED PROPERTIES

• Acid pKa: 4.460894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8972485
• LogD (pH = 7.4): -1.8667186
• Log P: -1.8671275
• Molar Refractivity: 37.1729 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant