6-phenyl-7-azabicyclo[4.2.0]octane

• ChemBase ID: 237859
• Molecular Formular: C13H17N
• Molecular Mass: 187.28078
• Monoisotopic Mass: 187.13609955
• SMILES: C12(NCC1CCCC2)c1ccccc1
• Canonical SMILES: C1CCC2(C(C1)CN2)c1ccccc1
• InChI: InChI=1S/C13H17N/c1-2-6-11(7-3-1)13-9-5-4-8-12(13)10-14-13/h1-3,6-7,12,14H,4-5,8-10H2
• InChIKey: GDORPEUJQLHRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-7-azabicyclo[4.2.0]octane
• IUPAC Traditional name: 6-phenyl-7-azabicyclo[4.2.0]octane
• Synonyms: 6-phenyl-7-azabicyclo[4.2.0]octane

Database IDs

• MDL Number: MFCD22375286
• PubChem SID: 164293769
• PubChem CID: 71756029

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.48453742
• LogD (pH = 7.4): 0.06665816
• Log P: 2.7430618
• Molar Refractivity: 58.25 cm^3
• Polarizability: 23.339323 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.807

Product Information

• Purity: 95%