bicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 285434
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C12C(C1C(=O)O)CCC2
• Canonical SMILES: OC(=O)C1C2C1CCC2
• InChI: InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5(4)6/h4-6H,1-3H2,(H,8,9)
• InChIKey: KPNFHMCCBRGOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: bicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: bicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• MDL Number: MFCD06804454
• PubChem SID: 180670965
• PubChem CID: 151241

CALCULATED PROPERTIES

• Acid pKa: 4.532516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10058521
• LogD (pH = 7.4): -1.6711729
• Log P: 1.1113315
• Molar Refractivity: 31.9389 cm^3
• Polarizability: 12.707718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%