4-(chloromethyl)-6-methoxypyrimidine

• ChemBase ID: 803758
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1c(ncnc1OC)CCl
• Canonical SMILES: ClCc1ncnc(c1)OC
• InChI: InChI=1S/C6H7ClN2O/c1-10-6-2-5(3-7)8-4-9-6/h2,4H,3H2,1H3
• InChIKey: LWGSLEPVHWXNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-methoxypyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-6-methoxypyrimidine
• Synonyms: 4-(CHLOROMETHYL)-6-METHOXYPYRIMIDINE

Database IDs

• CAS Number: 94170-63-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1550847
• LogD (pH = 7.4): 1.1552337
• Log P: 1.1552356
• Molar Refractivity: 38.8437 cm^3
• Polarizability: 14.784497 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%