2-chloro-4-methyl-6-(propan-2-yl)pyridine

• ChemBase ID: 802736
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: n1c(cc(cc1C(C)C)C)Cl
• Canonical SMILES: Cc1cc(nc(c1)Cl)C(C)C
• InChI: InChI=1S/C9H12ClN/c1-6(2)8-4-7(3)5-9(10)11-8/h4-6H,1-3H3
• InChIKey: JYHXTEYVVJGPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-6-(propan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-6-isopropyl-4-methylpyridine
• Synonyms: 2-CHLORO-6-ISOPROPYL-4-METHYLPYRIDINE

Database IDs

• CAS Number: 1196153-36-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.467829
• LogD (pH = 7.4): 3.4681053
• Log P: 3.468109
• Molar Refractivity: 48.6013 cm^3
• Polarizability: 18.563951 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%