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

• ChemBase ID: 282387
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: [C@@H]1(C(=O)O)[C@H](N)CCCCC1
• Canonical SMILES: OC(=O)[C@H]1CCCCC[C@H]1N
• InChI: InChI=1S/C8H15NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7+/m0/s1
• InChIKey: QKYSUVFRBTZYIQ-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-aminocycloheptane-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-aminocycloheptane-1-carboxylic acid
• Synonyms: cis-2-aminocycloheptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08437543
• PubChem SID: 180667918
• PubChem CID: 1502057

CALCULATED PROPERTIES

• Acid pKa: 4.221156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2838982
• LogD (pH = 7.4): -1.2659893
• Log P: -1.266188
• Molar Refractivity: 41.6199 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.182

Product Information

• Purity: 95%