5-bromo-3-methoxypyridine-2-carbaldehyde

• ChemBase ID: 32486
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: c1(cnc(c(c1)OC)C=O)Br
• Canonical SMILES: COc1cc(Br)cnc1C=O
• InChI: InChI=1S/C7H6BrNO2/c1-11-7-2-5(8)3-9-6(7)4-10/h2-4H,1H3
• InChIKey: WJFAWSUSKWTMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxypyridine-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-3-methoxypyridine-2-carbaldehyde
• Synonyms: 5-Bromo-3-methoxypicolinaldehyde; 5-Bromo-3-methoxypicolinaldehyde

Database IDs

• CAS Number: 1087659-24-2
• MDL Number: MFCD11857632
• PubChem SID: 160995793
• PubChem CID: 45361759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.753616
• LogD (pH = 7.4): 1.7536992
• Log P: 1.7537003
• Molar Refractivity: 44.1859 cm^3
• Polarizability: 16.83239 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 - ADE000491

Other Notes
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