1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 796085
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: C12(CNCC1C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C12CNCC2C1
• InChI: InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3
• InChIKey: OFYVIGTWSQPCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: 1-p-tolyl-3-azabicyclo[3.1.0]hexane

Database IDs

• CAS Number: 71195-57-8

CALCULATED PROPERTIES

• Molar Refractivity: 54.3087 cm^3
• Polarizability: 21.331299 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1763103
• LogD (pH = 7.4): -0.86237687
• Log P: 2.0597963

PROPERTIES

Product Information

• Purity: 98%