2-bromo-3-methoxypyridine-4-carbaldehyde

• ChemBase ID: 54529
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1cnc(c(c1C=O)OC)Br
• Canonical SMILES: COc1c(C=O)ccnc1Br
• InChI: InChI=1S/C7H6BrNO2/c1-11-6-5(4-10)2-3-9-7(6)8/h2-4H,1H3
• InChIKey: NESGFHKARGFUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2-bromo-3-methoxypyridine-4-carbaldehyde
• Synonyms: 2-Bromo-3-methoxyisonicotinaldehyde; 2-Bromo-3-methoxyisonicotinaldehyde

Database IDs

• CAS Number: 191418-78-7
• MDL Number: MFCD06410674
• PubChem SID: 162059292
• PubChem CID: 2762985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2846786
• LogD (pH = 7.4): 1.284679
• Log P: 1.284679
• Molar Refractivity: 45.4133 cm^3
• Polarizability: 16.882393 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H6BrNO2

DETAILS

Sigma Aldrich - ADE000176

Other Notes
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