3-benzyl-3-azabicyclo[3.1.0]hexan-1-ol

• ChemBase ID: 284193
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C12(C(C1)CN(C2)Cc1ccccc1)O
• Canonical SMILES: OC12CN(CC2C1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-6-11(12)8-13(9-12)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2
• InChIKey: WAYNFUALTYDWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.0]hexan-1-ol
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.0]hexan-1-ol
• Synonyms: 3-benzyl-3-azabicyclo[3.1.0]hexan-1-ol

Database IDs

• MDL Number: MFCD20502092
• PubChem SID: 180669724
• PubChem CID: 54595899

CALCULATED PROPERTIES

• Acid pKa: 14.418351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.083878
• LogD (pH = 7.4): -0.47724894
• Log P: 1.1023018
• Molar Refractivity: 56.034 cm^3
• Polarizability: 22.072231 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%