4-chloro-5-methoxy-2-methylpyrimidine

• ChemBase ID: 117156
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(c(cnc1C)OC)Cl
• Canonical SMILES: COc1cnc(nc1Cl)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-8-3-5(10-2)6(7)9-4/h3H,1-2H3
• InChIKey: SEPGLLQTLDBFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-methylpyrimidine
• Synonyms: 4-chloro-5-methoxy-2-methylpyrimidine

Database IDs

• MDL Number: MFCD00223701
• PubChem SID: 162102708
• PubChem CID: 22152271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2160091
• LogD (pH = 7.4): 1.2162237
• Log P: 1.2162265
• Molar Refractivity: 39.676 cm^3
• Polarizability: 14.843463 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.812

Product Information

• Purity: 95+%