3-benzyl-3-azabicyclo[3.1.1]heptan-6-one

• ChemBase ID: 270900
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: C12C(=O)C(C1)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1C2CC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• InChIKey: DXLWDHDUFRJNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
• Synonyms: 3-benzyl-3-azabicyclo[3.1.1]heptan-6-one

Database IDs

• MDL Number: MFCD21642063
• PubChem SID: 164326810
• PubChem CID: 47003605

CALCULATED PROPERTIES

• Acid pKa: 17.5188
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.38698423
• LogD (pH = 7.4): 1.3765994
• Log P: 2.075284
• Molar Refractivity: 59.8219 cm^3
• Polarizability: 23.367722 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%