5-(2,6-dimethoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811596
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1cc(cc(c1)c1c(cccc1OC)OC)C=O
• Canonical SMILES: COc1cccc(c1c1cncc(c1)C=O)OC
• InChI: InChI=1S/C14H13NO3/c1-17-12-4-3-5-13(18-2)14(12)11-6-10(9-16)7-15-8-11/h3-9H,1-2H3
• InChIKey: VTAFCYAGJSSJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(2,6-DIMETHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-87-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7978922
• LogD (pH = 7.4): 1.7999325
• Log P: 1.7999586
• Molar Refractivity: 68.5477 cm^3
• Polarizability: 27.318268 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%