4-ethoxy-3-methylpyridine-2-carbaldehyde

• ChemBase ID: 807202
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1c(c(c(cc1)OCC)C)C=O
• Canonical SMILES: CCOc1ccnc(c1C)C=O
• InChI: InChI=1S/C9H11NO2/c1-3-12-9-4-5-10-8(6-11)7(9)2/h4-6H,3H2,1-2H3
• InChIKey: TYKRVXRAKLOJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 4-ethoxy-3-methylpyridine-2-carbaldehyde
• Synonyms: 4-ETHOXY-3-METHYL-PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5980148
• LogD (pH = 7.4): 1.8506505
• Log P: 1.8551769
• Molar Refractivity: 46.3529 cm^3
• Polarizability: 17.458565 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%