ethyl 2-oxo-2-(pyridin-3-yl)acetate

• ChemBase ID: 70806
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(C(=O)c1cnccc1)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO3/c1-2-13-9(12)8(11)7-4-3-5-10-6-7/h3-6H,2H2,1H3
• InChIKey: KVEJGPKUSPYFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(pyridin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(pyridin-3-yl)acetate
• Synonyms: Ethyl 2-oxo-2-(pyridin-3-yl)acetate

Database IDs

• CAS Number: 73672-37-4
• MDL Number: MFCD09842445
• PubChem SID: 162036516
• PubChem CID: 12487705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0060015
• LogD (pH = 7.4): 1.0088143
• Log P: 1.0088505
• Molar Refractivity: 45.6165 cm^3
• Polarizability: 17.647747 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%