4-(chloromethyl)-2-methylpyrimidine

• ChemBase ID: 798895
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1c(nc(nc1)C)CCl
• Canonical SMILES: ClCc1ccnc(n1)C
• InChI: InChI=1S/C6H7ClN2/c1-5-8-3-2-6(4-7)9-5/h2-3H,4H2,1H3
• InChIKey: UCKYCHMKMAVSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methylpyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-2-methylpyrimidine
• Synonyms: 4-(chloromethyl)-2-methylpyrimidine

Database IDs

• CAS Number: 89967-01-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3323747
• LogD (pH = 7.4): 1.3326279
• Log P: 1.3326312
• Molar Refractivity: 36.6914 cm^3
• Polarizability: 13.984872 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%