2-phenyl-2-(pyridin-2-yl)acetonitrile

• ChemBase ID: 176643
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1cnc(cc1)C(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C13H10N2/c14-10-12(11-6-2-1-3-7-11)13-8-4-5-9-15-13/h1-9,12H
• InChIKey: CAXNYFPECZCGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyridin-2-yl)acetonitrile
• IUPAC Traditional name: phenyl-(2-pyridyl)acetonitrile
• Synonyms: α-Phenyl-2-pyridineacetonitrile; 2-Pyridylphenylacetonitrile; NSC 16276; Phenyl(pyridin-2-yl)acetonitrile; α-Phenyl-α-(2-pyridyl)acetonitrile

Database IDs

• CAS Number: 5005-36-7
• PubChem SID: 164232553
• PubChem CID: 95510

CALCULATED PROPERTIES

• Acid pKa: 11.523758
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.507541
• LogD (pH = 7.4): 2.5137937
• Log P: 2.513911
• Molar Refractivity: 58.4855 cm^3
• Polarizability: 22.564203 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 83-85°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P336650

The major metabolite of Antigastrin, α-Phenyl-α-(2-pyridyl)thioacetamide (SC 15396) and other thioamides.

REFERENCES

• Gibson, M., et al.: J. Pharmacy Pharmacol., 21(Suppl.), 195 (1969)