(1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile

• ChemBase ID: 281167
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: [C@@H]12[C@@H]([C@H]1C#N)CN(C2)Cc1ccccc1
• Canonical SMILES: N#C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-6-11-12-8-15(9-13(11)12)7-10-4-2-1-3-5-10/h1-5,11-13H,7-9H2/t11-,12-,13+
• InChIKey: XHNJNRXGPDUQEV-XYYAHUGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
• IUPAC Traditional name: (1R,5S,6R)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile
• Synonyms: (1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane-6-carbonitrile

Database IDs

• MDL Number: MFCD11099885
• PubChem SID: 180666698
• PubChem CID: 39871594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3580482
• LogD (pH = 7.4): 0.40824234
• Log P: 1.4227846
• Molar Refractivity: 59.9009 cm^3
• Polarizability: 23.142265 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%