rel-(1R,2S)-2-aminocyclohexane-1-carboxylic acid

• ChemBase ID: 815913
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: [C@@H]1([C@H](CCCC1)N)C(=O)O
• Canonical SMILES: N[C@H]1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C7H13NO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6+/m1/s1
• InChIKey: USQHEVWOPJDAAX-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
• Synonyms: CIS-2-AMINO-1-CYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 45743-49-5

CALCULATED PROPERTIES

• Acid pKa: 4.1501093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7257688
• LogD (pH = 7.4): -1.7105327
• Log P: -1.710677
• Molar Refractivity: 37.0189 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%