2-phenyl-2-[(2H4)pyridin-2-yl]acetonitrile

• ChemBase ID: 176644
• 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-[(^2H₄)pyridin-2-yl]acetonitrile
• IUPAC Traditional name: 2-phenyl-2-[(^2H₄)pyridin-2-yl]acetonitrile
• Synonyms: α-Phenyl-2-pyridineacetonitrile-d4; 2-Pyridylphenylacetonitrile-d4; NSC 16276-d4; Phenyl(pyridin-2-yl)acetonitrile-d4; α-Phenyl-α-(2-pyridyl)acetonitrile-d4

Database IDs

• PubChem SID: 164232554
• PubChem CID: 46782746

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: 22.587627 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - P336652

A labelled form of 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)