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

• ChemBase ID: 806619
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: [C@@H]1([C@H](CCCCC1)N)C(=O)O
• 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+/m1/s1
• InChIKey: QKYSUVFRBTZYIQ-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 42418-83-7

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

Product Information

• Purity: 98%