ethyl 2-formylpyridine-4-carboxylate

• ChemBase ID: 292508
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: CCOC(=O)c1cc(C=O)ncc1
• Canonical SMILES: CCOC(=O)c1ccnc(c1)C=O
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)7-3-4-10-8(5-7)6-11/h3-6H,2H2,1H3
• InChIKey: UWXSUYORWIRRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-formylpyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-formylpyridine-4-carboxylate
• Synonyms: Ethyl 2-formylisonicotinate

Database IDs

• CAS Number: 21908-08-7
• PubChem SID: 180678039
• PubChem CID: 19600808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5027908
• LogD (pH = 7.4): 1.5029024
• Log P: 1.5029038
• Molar Refractivity: 46.8738 cm^3
• Polarizability: 17.634024 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%