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

• ChemBase ID: 812178
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1cc(ccc1c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H13NO3/c1-17-13-6-4-11(7-14(13)18-2)12-5-3-10(9-16)8-15-12/h3-9H,1-2H3
• InChIKey: JRWHCFWWJIMXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898796-17-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1832998
• LogD (pH = 7.4): 2.1857772
• Log P: 2.185809
• Molar Refractivity: 68.1757 cm^3
• Polarizability: 27.313469 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%