2-chloro-5,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 164218
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(nc(c(c1)C#N)Cl)C)C
• Canonical SMILES: N#Cc1cc(C)c(nc1Cl)C
• InChI: InChI=1S/C8H7ClN2/c1-5-3-7(4-10)8(9)11-6(5)2/h3H,1-2H3
• InChIKey: BYVPJDZJIHOUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-Chloro-3-cyano-5,6-dimethylpyridine; 2-Chloro-5,6-dimethyl-3-pyridinecarbonitrile; 2-chloro-5,6-dimethylnicotinonitrile

Database IDs

• CAS Number: 65176-93-4
• MDL Number: MFCD11101051
• PubChem SID: 162258353
• PubChem CID: 12891106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.080683
• LogD (pH = 7.4): 2.080683
• Log P: 2.080683
• Molar Refractivity: 45.1215 cm^3
• Polarizability: 16.747053 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C365440

Intermediate in the preparation of Histamine antagonists and Omeprazole metabolites

REFERENCES

• Nishikawa, Y., et al.: J. Med. Chem., 32, 583 (1989)