3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

• ChemBase ID: 265597
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C12(C(C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C12CN(CC2C1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-12(16)13-6-11(13)8-14(9-13)7-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)
• InChIKey: COCNBXQWBCBUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
• Synonyms: 3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09608016
• PubChem SID: 164321507
• PubChem CID: 15713431

CALCULATED PROPERTIES

• Acid pKa: 3.526073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0221283
• LogD (pH = 7.4): -1.0202966
• Log P: -1.0191962
• Molar Refractivity: 60.797 cm^3
• Polarizability: 23.793898 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%