3-bromo-4-methoxypyridine

• ChemBase ID: 293512
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: COc1c(Br)cncc1
• Canonical SMILES: COc1ccncc1Br
• InChI: InChI=1S/C6H6BrNO/c1-9-6-2-3-8-4-5(6)7/h2-4H,1H3
• InChIKey: DSFJKFHIMBVWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxypyridine
• IUPAC Traditional name: 3-bromo-4-methoxypyridine
• Synonyms: 3-Bromo-4-methoxypyridine

Database IDs

• CAS Number: 82257-09-8
• PubChem SID: 180679043
• PubChem CID: 642827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2735538
• LogD (pH = 7.4): 1.365313
• Log P: 1.3666548
• Molar Refractivity: 37.9871 cm^3
• Polarizability: 14.8562565 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%