3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 799739
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C12CN(CC1C2C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1C2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13(16)12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16)
• InChIKey: YGNSZJXUFXZCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: 3-benzyl-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

• Acid pKa: 3.9486341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3748233
• LogD (pH = 7.4): -1.3680665
• Log P: -1.3663794
• Molar Refractivity: 60.9216 cm^3
• Polarizability: 23.793898 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%