3-bromo-2-methyl-6-propoxypyridine

• ChemBase ID: 290873
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: CCCOc1ccc(Br)c(C)n1
• Canonical SMILES: Cc1nc(OCCC)ccc1Br
• InChI: InChI=1S/C9H12BrNO/c1-3-6-12-9-5-4-8(10)7(2)11-9/h4-5H,3,6H2,1-2H3
• InChIKey: LUGOFOMTYGNWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-6-propoxypyridine
• IUPAC Traditional name: 3-bromo-2-methyl-6-propoxypyridine
• Synonyms: 3-Bromo-2-methyl-6-propoxypyridine

Database IDs

• CAS Number: 1280786-78-8
• PubChem SID: 180676404
• PubChem CID: 53217418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9716592
• LogD (pH = 7.4): 2.9718108
• Log P: 2.9718127
• Molar Refractivity: 52.1647 cm^3
• Polarizability: 20.209227 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%