5-(3-methoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 811574
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1cc(cc(c1)c1cc(ccc1)OC)C=O
• Canonical SMILES: COc1cccc(c1)c1cncc(c1)C=O
• InChI: InChI=1S/C13H11NO2/c1-16-13-4-2-3-11(6-13)12-5-10(9-15)7-14-8-12/h2-9H,1H3
• InChIKey: SHHGRBQBFYDHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(3-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 5-(3-METHOXYPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 887973-64-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.953931
• LogD (pH = 7.4): 1.9575831
• Log P: 1.9576298
• Molar Refractivity: 62.0845 cm^3
• Polarizability: 24.816294 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%