5-bromo-2-methoxypyridine-4-carbaldehyde

• ChemBase ID: 289245
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: O=Cc1c(Br)cnc(OC)c1
• Canonical SMILES: COc1ncc(c(c1)C=O)Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-2-5(4-10)6(8)3-9-7/h2-4H,1H3
• InChIKey: GSHIHNCXBSQCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-methoxypyridine-4-carbaldehyde
• Synonyms: 5-Bromo-2-methoxyisonicotinaldehyde

Database IDs

• CAS Number: 936011-17-5
• MDL Number: MFCD11856042
• PubChem SID: 180674776
• PubChem CID: 70700318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6736141
• LogD (pH = 7.4): 1.6736146
• Log P: 1.6736146
• Molar Refractivity: 44.8846 cm^3
• Polarizability: 16.83156 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%