6-(3,4-dimethoxyphenyl)pyridine-2-carbaldehyde

• ChemBase ID: 811496
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(cccc1c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: COc1cc(ccc1OC)c1cccc(n1)C=O
• InChI: InChI=1S/C14H13NO3/c1-17-13-7-6-10(8-14(13)18-2)12-5-3-4-11(9-16)15-12/h3-9H,1-2H3
• InChIKey: PCAYNHBBBHFDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(3,4-DIMETHOXYPHENYL)PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8592956
• LogD (pH = 7.4): 2.8603387
• Log P: 2.860352
• Molar Refractivity: 67.7905 cm^3
• Polarizability: 27.317757 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%