1-(diphenylmethyl)azetidine-3-carbonitrile

• ChemBase ID: 38121
• Molecular Formular: C17H16N2
• Molecular Mass: 248.32234
• Monoisotopic Mass: 248.13134852
• SMILES: C1N(CC1C#N)C(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC1CN(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2
• InChIKey: IXMOEAHDRKNAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)azetidine-3-carbonitrile
• IUPAC Traditional name: 1-(diphenylmethyl)azetidine-3-carbonitrile
• Synonyms: 1-(Diphenylmethyl)azetidine-3-carbonitrile; 1-benzhydrylazetane-3-carbonitrile; 1-(Diphenylmethyl)-3-azetidinecarbonitrile; 3-Cyano-1-(diphenylmethyl)azetidine; 1-Benzhydryl-3-cyanoazetidine; 1-Benzhydrylazetidine-3-carbonitrile; 1-Benzhydryl-3-cyanoazetidine; 1-Benzhydrylazetane-3-carbonitrile

Database IDs

• CAS Number: 36476-86-5
• MDL Number: MFCD00158910
• PubChem SID: 161001428
• PubChem CID: 2779290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9202483
• LogD (pH = 7.4): 3.246377
• Log P: 3.25262
• Molar Refractivity: 76.7347 cm^3
• Polarizability: 29.817297 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 150-153°C; 152-153°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B196500

A proline analog and proline formation inhibitor.

REFERENCES

• Sheers, M., et al.: Int. J. Parasitology, 12, 47 (1982)