4-chloro-6-ethoxypyrimidine

• ChemBase ID: 812651
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1c(ncnc1OCC)Cl
• Canonical SMILES: CCOc1cc(Cl)ncn1
• InChI: InChI=1S/C6H7ClN2O/c1-2-10-6-3-5(7)8-4-9-6/h3-4H,2H2,1H3
• InChIKey: CDCOOVSGHCFPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethoxypyrimidine
• IUPAC Traditional name: 4-chloro-6-ethoxypyrimidine
• Synonyms: 4-CHLORO-6-ETHOXYPYRIMIDINE

Database IDs

• CAS Number: 28824-78-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6675441
• LogD (pH = 7.4): 1.6675514
• Log P: 1.6675515
• Molar Refractivity: 40.1137 cm^3
• Polarizability: 14.899178 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%