(1S,3R)-3-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 795720
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: [C@H]1(C[C@@H](CCC1)N)C(=O)O
• Canonical SMILES: N[C@@H]1CCC[C@@H](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)/t5-,6+/m0/s1
• InChIKey: CKTUXQBZPWBFDX-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-aminocyclohexane-1-carboxylic acid
• Synonyms: (1S,3R)-3-AMinocyclohexanecarboxylic acid

Database IDs

• CAS Number: 81131-40-0

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

Product Information

• Purity: 98%