2-bromo-5-methoxypyridine

• ChemBase ID: 63772
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(cnc(cc1)Br)OC
• Canonical SMILES: COc1ccc(nc1)Br
• InChI: InChI=1S/C6H6BrNO/c1-9-5-2-3-6(7)8-4-5/h2-4H,1H3
• InChIKey: WULVUFYZVYHTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxypyridine
• IUPAC Traditional name: 2-bromo-5-methoxypyridine
• Synonyms: 2-Bromo-5-methoxypyridine; 6-Bromopyridin-3-yl methyl ether

Database IDs

• CAS Number: 105170-27-2
• MDL Number: MFCD07781221
• PubChem SID: 162029511
• PubChem CID: 11148151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5721598
• LogD (pH = 7.4): 1.5721766
• Log P: 1.5721768
• Molar Refractivity: 38.8293 cm^3
• Polarizability: 14.9000435 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.969

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Store at -20°C
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%