5,6-dimethoxypyridine-3-carbaldehyde

• ChemBase ID: 32503
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(ncc(c1)C=O)OC)OC
• Canonical SMILES: COc1cc(C=O)cnc1OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-3-6(5-10)4-9-8(7)12-2/h3-5H,1-2H3
• InChIKey: BVQOHVMOURVZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5,6-dimethoxypyridine-3-carbaldehyde
• Synonyms: 5,6-Dimethoxynicotinaldehyde; 5,6-Dimethoxynicotinaldehyde

Database IDs

• CAS Number: 52605-99-9
• MDL Number: MFCD11857649
• PubChem SID: 160995810
• PubChem CID: 14183703

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.74715006
• LogD (pH = 7.4): 0.74719024
• Log P: 0.7471907
• Molar Refractivity: 43.725 cm^3
• Polarizability: 16.410646 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - ADE000511

Other Notes
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