2-methoxy-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 50578
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cnc(c(c1)C=O)OC)C
• Canonical SMILES: O=Cc1cc(C)cnc1OC
• InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-10)8(11-2)9-4-6/h3-5H,1-2H3
• InChIKey: ATPJDXXYBVDAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methoxy-5-methylpyridine-3-carbaldehyde
• Synonyms: 2-Methoxy-5-methylnicotinaldehyde; 2-Methoxy-5-methylnicotinaldehyde

Database IDs

• CAS Number: 1203499-47-1
• MDL Number: MFCD13563060
• PubChem SID: 162055341
• PubChem CID: 19992370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4179729
• LogD (pH = 7.4): 1.4182795
• Log P: 1.4182833
• Molar Refractivity: 42.303 cm^3
• Polarizability: 15.623551 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): C8H9NO2

DETAILS

Sigma Aldrich - ADE000766

Other Notes
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