5-(3,4-dimethoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811598
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1cc(cc(c1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: COc1cc(ccc1OC)c1cncc(c1)C=O
• InChI: InChI=1S/C14H13NO3/c1-17-13-4-3-11(6-14(13)18-2)12-5-10(9-16)7-15-8-12/h3-9H,1-2H3
• InChIKey: LDRKAGQMBYLLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(3,4-DIMETHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7961221
• LogD (pH = 7.4): 1.79991
• Log P: 1.7999586
• Molar Refractivity: 68.5477 cm^3
• Polarizability: 27.311527 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%