2-(chloromethyl)-4-methoxypyrimidine

• ChemBase ID: 798901
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1c(nc(nc1)CCl)OC
• Canonical SMILES: COc1ccnc(n1)CCl
• InChI: InChI=1S/C6H7ClN2O/c1-10-6-2-3-8-5(4-7)9-6/h2-3H,4H2,1H3
• InChIKey: BXXYMGJGHBOBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87273-20-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5620465
• LogD (pH = 7.4): 1.5621924
• Log P: 1.5621943
• Molar Refractivity: 38.8766 cm^3
• Polarizability: 14.786002 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%