2-(chloromethyl)-5-methylpyrimidine

• ChemBase ID: 803749
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1(cnc(nc1)CCl)C
• Canonical SMILES: ClCc1ncc(cn1)C
• InChI: InChI=1S/C6H7ClN2/c1-5-3-8-6(2-7)9-4-5/h3-4H,2H2,1H3
• InChIKey: DNNMMHYLAVKZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methylpyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-methylpyrimidine
• Synonyms: 2-(CHLOROMETHYL)-5-METHYLPYRIMIDINE

Database IDs

• CAS Number: 126504-85-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6317055
• LogD (pH = 7.4): 1.6317102
• Log P: 1.6317102
• Molar Refractivity: 37.1411 cm^3
• Polarizability: 13.986671 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%