rel-(1r,4r)-4-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 798275
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: [C@@H]1(CC[C@H](CC1)N)C(=O)O
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+
• InChIKey: DRNGLYHKYPNTEA-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-aminocyclohexane-1-carboxylic acid
• Synonyms: cis-4-aminocyclohexanecarboxylic acid

Database IDs

• CAS Number: 3685-23-2

CALCULATED PROPERTIES

• Acid pKa: 4.485382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8989682
• LogD (pH = 7.4): -1.8667433
• Log P: -1.8671877
• 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%