5-(chloromethyl)-6-methylpyridine-3-carbonitrile

• ChemBase ID: 800570
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1c(cnc(c1CCl)C)C#N
• Canonical SMILES: ClCc1cc(C#N)cnc1C
• InChI: InChI=1S/C8H7ClN2/c1-6-8(3-9)2-7(4-10)5-11-6/h2,5H,3H2,1H3
• InChIKey: JDJSFVQUUFHZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)-6-methylpyridine-3-carbonitrile
• Synonyms: 5-(CHLOROMETHYL)-6-METHYLNICOTINONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3301954
• LogD (pH = 7.4): 1.3302808
• Log P: 1.3302819
• Molar Refractivity: 44.0811 cm^3
• Polarizability: 16.69442 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%