3-bromo-5-ethoxypyridine

• ChemBase ID: 815989
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: n1cc(cc(c1)OCC)Br
• Canonical SMILES: CCOc1cncc(c1)Br
• InChI: InChI=1S/C7H8BrNO/c1-2-10-7-3-6(8)4-9-5-7/h3-5H,2H2,1H3
• InChIKey: FYUMRYNAZSTXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxypyridine
• IUPAC Traditional name: 3-bromo-5-ethoxypyridine
• Synonyms: 3-BROMO-5-ETHOXYPYRIDINE

Database IDs

• CAS Number: 17117-17-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7219963
• LogD (pH = 7.4): 1.7234442
• Log P: 1.7234627
• Molar Refractivity: 42.7357 cm^3
• Polarizability: 16.653988 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%