ethyl 5-formylpyridine-3-carboxylate

• ChemBase ID: 801291
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: n1cc(cc(c1)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)C=O
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)8-3-7(6-11)4-10-5-8/h3-6H,2H2,1H3
• InChIKey: LGEOGSOBVJQEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-formylpyridine-3-carboxylate
• Synonyms: 5-FORMYL-3-PYRIDINECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 21908-11-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8282267
• LogD (pH = 7.4): 0.82835895
• Log P: 0.8283607
• Molar Refractivity: 47.259 cm^3
• Polarizability: 17.629538 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%