2,3-dimethoxypyridine-4-carbaldehyde

• ChemBase ID: 802123
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(c(ncc1)OC)OC)C=O
• Canonical SMILES: COc1c(C=O)ccnc1OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-6(5-10)3-4-9-8(7)12-2/h3-5H,1-2H3
• InChIKey: UBEURAZVUPCYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2,3-dimethoxypyridine-4-carbaldehyde
• Synonyms: 2,3-DIMETHOXYISONICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7471686
• LogD (pH = 7.4): 0.7471905
• Log P: 0.7471907
• Molar Refractivity: 43.725 cm^3
• Polarizability: 16.412668 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%