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

• ChemBase ID: 10205
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(CC(=O)c1ncccc1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccn1
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8/h3-6H,2,7H2,1H3
• InChIKey: FQHXWZMJALFSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(pyridin-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(pyridin-2-yl)propanoate
• Synonyms: Ethyl picolinoylacetate; Ethyl picolinoylacetate; Ethyl 3-oxo-3-(pyridin-2-yl)propionate; 2-(3-Ethoxy-3-oxopropanoyl)pyridine; Ethyl 3-oxo-3-(pyridin-2-yl)propanoate; ethyl 3-oxo-3-(2-pyridinyl)propanoate

Database IDs

• CAS Number: 26510-52-1
• MDL Number: MFCD20502699; MFCD00094022
• PubChem SID: 160973512
• PubChem CID: 2736461

CALCULATED PROPERTIES

• Acid pKa: 10.060088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0934683
• LogD (pH = 7.4): 1.0930467
• Log P: 1.0940017
• Molar Refractivity: 49.7937 cm^3
• Polarizability: 19.488829 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-104°C/0.3mm; 121-123°C/0.6mm
• Flash Point: >200°C
• Density: 1.164
• Hydrophobicity(logP): 1.181

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%