6-(chloromethyl)pyridine-2-carbonitrile

• ChemBase ID: 164459
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(nc(cc1)C#N)CCl
• Canonical SMILES: ClCc1cccc(n1)C#N
• InChI: InChI=1S/C7H5ClN2/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,4H2
• InChIKey: NZOOXGNGNZWVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(chloromethyl)pyridine-2-carbonitrile
• Synonyms: 6-(Chloromethyl)-2-pyridinecarbonitrile; 6-(Chloromethyl)-2-cyanopyridine; 6-CHLOROMETHYL-2-CYANOPYRIDINE; 6-(Chloromethyl)picolinonitrile

Database IDs

• CAS Number: 135450-23-6
• MDL Number: MFCD09991809
• PubChem SID: 162258594
• PubChem CID: 10351875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6662326
• LogD (pH = 7.4): 1.6662339
• Log P: 1.6662339
• Molar Refractivity: 38.5954 cm^3
• Polarizability: 14.941231 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C369540

6-(Chloromethyl)-2-pyridinecarbonitrile is used in the preparation of thiazole derivatives as antiulcer and antimicrobial agents.

REFERENCES

• Katsura, Y., et al.: J. Med. Chem., 37, 57 (1994)