3-bromo-5-methyl-2-(propan-2-yloxy)pyridine

• ChemBase ID: 290871
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: Cc1cnc(OC(C)C)c(Br)c1
• Canonical SMILES: CC(Oc1ncc(cc1Br)C)C
• InChI: InChI=1S/C9H12BrNO/c1-6(2)12-9-8(10)4-7(3)5-11-9/h4-6H,1-3H3
• InChIKey: IKMYONSIBTXMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-2-(propan-2-yloxy)pyridine
• IUPAC Traditional name: 3-bromo-2-isopropoxy-5-methylpyridine
• Synonyms: 3-Bromo-2-isopropoxy-5-methylpyridine

Database IDs

• CAS Number: 760207-86-1
• PubChem SID: 180676402
• PubChem CID: 22591270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.247845
• LogD (pH = 7.4): 3.2479157
• Log P: 3.2479167
• Molar Refractivity: 52.5092 cm^3
• Polarizability: 20.21454 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%