2-(chloromethyl)-4,5-dimethylpyridine

• ChemBase ID: 802784
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: n1c(cc(c(c1)C)C)CCl
• Canonical SMILES: ClCc1ncc(c(c1)C)C
• InChI: InChI=1S/C8H10ClN/c1-6-3-8(4-9)10-5-7(6)2/h3,5H,4H2,1-2H3
• InChIKey: MLEVKKRVHQOTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,5-dimethylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-4,5-dimethylpyridine
• Synonyms: 2-(CHLOROMETHYL)-4,5-DIMETHYLPYRIDINE

Database IDs

• CAS Number: 756426-57-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.223739
• LogD (pH = 7.4): 2.447289
• Log P: 2.4511302
• Molar Refractivity: 43.3282 cm^3
• Polarizability: 16.611084 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%