ethyl 3-oxo-3-(pyridin-3-yl)propanoate

• ChemBase ID: 18348
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(C(=O)c1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)6-9(12)8-4-3-5-11-7-8/h3-5,7H,2,6H2,1H3
• InChIKey: APQGYFNHIWMRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(pyridin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(pyridin-3-yl)propanoate
• Synonyms: 3-Oxo-3-pyridin-3-yl-propionic acid ethyl ester; ethyl 3-oxo-3-pyridin-3-ylpropanoate; Ethyl 3-oxo-3-(pyridin-3-yl)propanoate

Database IDs

• CAS Number: 6283-81-4
• MDL Number: MFCD00160418
• PubChem SID: 160981655
• PubChem CID: 222197

CALCULATED PROPERTIES

• Acid pKa: 10.224216
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7076066
• LogD (pH = 7.4): 0.7074948
• Log P: 0.70815134
• Molar Refractivity: 50.1657 cm^3
• Polarizability: 19.48403 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%