(1S,2R)-2-aminocyclooctane-1-carboxylic acid

• ChemBase ID: 806620
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: [C@H]1([C@@H](CCCCCC1)N)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CCCCCC[C@H]1N
• InChI: InChI=1S/C9H17NO2/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8+/m0/s1
• InChIKey: RNDBJXMOBPVFAS-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-aminocyclooctane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-aminocyclooctane-1-carboxylic acid
• Synonyms: (1S,2R)-2-AMINO-CYCLOOCTANECARBOXYLIC ACID

Database IDs

• CAS Number: 791059-05-7

CALCULATED PROPERTIES

• Acid pKa: 4.279527
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8418791
• LogD (pH = 7.4): -0.82144475
• Log P: -0.82169527
• Molar Refractivity: 46.2209 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%