4-bromo-2-ethoxypyrimidine

• ChemBase ID: 804184
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1c(nc(nc1)OCC)Br
• Canonical SMILES: CCOc1nccc(n1)Br
• InChI: InChI=1S/C6H7BrN2O/c1-2-10-6-8-4-3-5(7)9-6/h3-4H,2H2,1H3
• InChIKey: ULUPLAVRGSOWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethoxypyrimidine
• IUPAC Traditional name: 4-bromo-2-ethoxypyrimidine
• Synonyms: 4-BROMO-2-(ETHOXY)PYRIMIDINE

Database IDs

• CAS Number: 959240-78-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9019301
• LogD (pH = 7.4): 1.9019327
• Log P: 1.9019328
• Molar Refractivity: 42.3451 cm^3
• Polarizability: 15.918363 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%