5-bromo-2-chloro-4-ethoxypyrimidine

• ChemBase ID: 237033
• Molecular Formular: C6H6BrClN2O
• Molecular Mass: 237.48164
• Monoisotopic Mass: 235.9352025
• SMILES: n1c(c(cnc1Cl)Br)OCC
• Canonical SMILES: CCOc1nc(Cl)ncc1Br
• InChI: InChI=1S/C6H6BrClN2O/c1-2-11-5-4(7)3-9-6(8)10-5/h3H,2H2,1H3
• InChIKey: JLHYOQWWHLEBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-ethoxypyrimidine
• IUPAC Traditional name: 5-bromo-2-chloro-4-ethoxypyrimidine
• Synonyms: 5-bromo-2-chloro-4-ethoxypyrimidine

Database IDs

• MDL Number: MFCD21789322
• PubChem SID: 164292943
• PubChem CID: 71755844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5206323
• LogD (pH = 7.4): 2.5206327
• Log P: 2.5206327
• Molar Refractivity: 47.369 cm^3
• Polarizability: 17.988863 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.531

Product Information

• Purity: 95%