2-(4-methoxyphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 40700
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(C=O)cccn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncccc1C=O
• InChI: InChI=1S/C13H11NO2/c1-16-12-6-4-10(5-7-12)13-11(9-15)3-2-8-14-13/h2-9H,1H3
• InChIKey: WMJFIXDFODEDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-methoxyphenyl)pyridine-3-carbaldehyde
• Synonyms: 2-(4-Methoxyphenyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659546
• PubChem SID: 162045463
• PubChem CID: 2763592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3375084
• LogD (pH = 7.4): 2.3434045
• Log P: 2.34348
• Molar Refractivity: 61.7125 cm^3
• Polarizability: 24.81819 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 100 °C; 97-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%