4,5-dichloro-2-methoxypyrimidine

• ChemBase ID: 237982
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: n1c(c(cnc1OC)Cl)Cl
• Canonical SMILES: COc1ncc(c(n1)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
• InChIKey: WUKCAHZEASJRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-methoxypyrimidine
• IUPAC Traditional name: 4,5-dichloro-2-methoxypyrimidine
• Synonyms: 4,5-dichloro-2-methoxypyrimidine

Database IDs

• MDL Number: MFCD16987926
• PubChem SID: 164293892
• PubChem CID: 71756057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9991156
• LogD (pH = 7.4): 1.9991168
• Log P: 1.9991168
• Molar Refractivity: 39.8024 cm^3
• Polarizability: 15.100566 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%