(1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexane-1-carbonitrile

• ChemBase ID: 281166
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: [C@@]12(N(Cc3ccccc3)CC[C@@H]2C1)C#N
• Canonical SMILES: N#C[C@]12C[C@H]1CCN2Cc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-10-13-8-12(13)6-7-15(13)9-11-4-2-1-3-5-11/h1-5,12H,6-9H2/t12-,13-/m1/s1
• InChIKey: BPAAAVRIQDKBBC-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexane-1-carbonitrile
• IUPAC Traditional name: (1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexane-1-carbonitrile
• Synonyms: (1S,5R)-2-benzyl-2-azabicyclo[3.1.0]hexane-1-carbonitrile

Database IDs

• MDL Number: MFCD11858142
• PubChem SID: 180666697
• PubChem CID: 39871590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6390616
• LogD (pH = 7.4): 2.0276372
• Log P: 2.0357263
• Molar Refractivity: 59.6556 cm^3
• Polarizability: 23.142258 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%