5-bromo-2-butoxypyridine

• ChemBase ID: 795928
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: n1c(ccc(c1)Br)OCCCC
• Canonical SMILES: CCCCOc1ccc(cn1)Br
• InChI: InChI=1S/C9H12BrNO/c1-2-3-6-12-9-5-4-8(10)7-11-9/h4-5,7H,2-3,6H2,1H3
• InChIKey: RHKWVOXRHVREMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-butoxypyridine
• IUPAC Traditional name: 5-bromo-2-butoxypyridine
• Synonyms: Pyridine, 5-bromo-2-butoxy-

Database IDs

• CAS Number: 158615-97-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2849934
• LogD (pH = 7.4): 3.285011
• Log P: 3.2850113
• Molar Refractivity: 52.1742 cm^3
• Polarizability: 20.278183 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%