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

• ChemBase ID: 264474
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: C(C(=O)c1ncccc1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(=O)c1ccccn1.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c1-2-14-10(13)7-9(12)8-5-3-4-6-11-8;/h3-6H,2,7H2,1H3;1H
• InChIKey: WYFAJLUERDRUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(pyridin-2-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-oxo-3-(pyridin-2-yl)propanoate hydrochloride
• Synonyms: ethyl 3-oxo-3-(pyridin-2-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD13368226
• PubChem SID: 164320384
• PubChem CID: 47002211

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

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%