ethyl 6-formylpyridine-3-carboxylate

• ChemBase ID: 288943
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CCOC(=O)c1ccc(C=O)nc1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C=O
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)7-3-4-8(6-11)10-5-7/h3-6H,2H2,1H3
• InChIKey: LFOIOKMHVHLARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-formylpyridine-3-carboxylate
• Synonyms: Ethyl 6-formylnicotinate

Database IDs

• CAS Number: 20857-31-2
• PubChem SID: 180674474
• PubChem CID: 15597003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5028365
• LogD (pH = 7.4): 1.5029029
• Log P: 1.5029038
• Molar Refractivity: 46.8738 cm^3
• Polarizability: 17.634344 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%