2,4-dichloro-6-methoxypyrimidine

• ChemBase ID: 67433
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(nc(cc(n1)OC)Cl)Cl
• Canonical SMILES: COc1cc(Cl)nc(n1)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3
• InChIKey: ZSNZDRHTTWBNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methoxypyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-methoxypyrimidine
• Synonyms: 2,4-Dichloro-6-methoxypyrimidine

Database IDs

• CAS Number: 43212-41-5
• MDL Number: MFCD00955635
• PubChem SID: 162033168
• PubChem CID: 3824509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2192938
• LogD (pH = 7.4): 2.2192938
• Log P: 2.2192938
• Molar Refractivity: 40.8637 cm^3
• Polarizability: 15.169009 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%