ethyl 3-formylpyridine-2-carboxylate

• ChemBase ID: 50774
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(C(=O)OCC)c(C=O)cccn1
• Canonical SMILES: CCOC(=O)c1ncccc1C=O
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)8-7(6-11)4-3-5-10-8/h3-6H,2H2,1H3
• InChIKey: SZRBURRVCCJZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-formylpyridine-2-carboxylate
• Synonyms: Ethyl 3-formyl-2-pyridinecarboxylate

Database IDs

• CAS Number: 159755-62-1
• MDL Number: MFCD14560545
• PubChem SID: 162055537
• PubChem CID: 15639416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0141864
• LogD (pH = 7.4): 1.0142107
• Log P: 1.0142109
• Molar Refractivity: 46.887 cm^3
• Polarizability: 17.637455 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118 - 120 °C @ 0.2 mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%