3-bromo-2-(2-methylpropoxy)pyridine

• ChemBase ID: 813807
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: n1c(c(ccc1)Br)OCC(C)C
• Canonical SMILES: CC(COc1ncccc1Br)C
• InChI: InChI=1S/C9H12BrNO/c1-7(2)6-12-9-8(10)4-3-5-11-9/h3-5,7H,6H2,1-2H3
• InChIKey: MOAOATMDGITQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(2-methylpropoxy)pyridine
• IUPAC Traditional name: 3-bromo-2-(2-methylpropoxy)pyridine
• Synonyms: 3-bromo-2-isobutoxypyridine

Database IDs

• CAS Number: 1060812-85-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.205387
• LogD (pH = 7.4): 3.205415
• Log P: 3.2054155
• Molar Refractivity: 52.0448 cm^3
• Polarizability: 20.285486 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%