2-methylpyridine-4-carbonitrile

• ChemBase ID: 165116
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: c1cc(cc(n1)C)C#N
• Canonical SMILES: N#Cc1ccnc(c1)C
• InChI: InChI=1S/C7H6N2/c1-6-4-7(5-8)2-3-9-6/h2-4H,1H3
• InChIKey: SBWJLHPCEHEABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-4-carbonitrile
• IUPAC Traditional name: 4-cyano-2-methylpyridine
• Synonyms: 2-Methylisonicotinonitrile; 2-Methyl-4-cyanopyridine; 2-Methyl-4-pyridinecarbonitrile; 4-Cyano-2-picoline; 4-Cyano-2-methylpyridine

Database IDs

• CAS Number: 2214-53-1
• PubChem SID: 162259249
• PubChem CID: 11959073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7429898
• LogD (pH = 7.4): 0.74303913
• Log P: 0.7430397
• Molar Refractivity: 34.2142 cm^3
• Polarizability: 13.023789 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Low-Melting Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C981940

Intermediate in the preparation of calcium antagonists

REFERENCES

• Ashimori, A., et al.: Chem. Pharm. Bull., 38, 2446 (1990)
• Bolli, M., et al.: Bioorg. Med. Chem. Lett., 13, 955 (1990)