4-chloro-2-methoxy-6-methylpyrimidine

• ChemBase ID: 274755
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(nc(cc1Cl)C)OC
• Canonical SMILES: COc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-4-3-5(7)9-6(8-4)10-2/h3H,1-2H3
• InChIKey: ONOSIHCSUIEICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-methoxy-6-methylpyrimidine
• Synonyms: 4-chloro-2-methoxy-6-methylpyrimidine

Database IDs

• CAS Number: 97041-37-7
• MDL Number: MFCD16987882
• PubChem SID: 164330665
• PubChem CID: 13425836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5263895
• LogD (pH = 7.4): 1.5264416
• Log P: 1.5264423
• Molar Refractivity: 39.5891 cm^3
• Polarizability: 14.831461 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%; 98%