ethyl 6-formylpyridine-2-carboxylate

• ChemBase ID: 289763
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O=C(OCC)c1nc(C=O)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)C=O
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)8-5-3-4-7(6-11)10-8/h3-6H,2H2,1H3
• InChIKey: PILDWRGFGKVUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-formylpyridine-2-carboxylate
• Synonyms: Ethyl 6-formylpicolinate

Database IDs

• CAS Number: 21908-10-1
• PubChem SID: 180675294
• PubChem CID: 44206644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6887472
• LogD (pH = 7.4): 1.688754
• Log P: 1.6887541
• Molar Refractivity: 46.5018 cm^3
• Polarizability: 17.63964 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%