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

• ChemBase ID: 232055
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: C(C(=O)c1cnccc1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c1-2-14-10(13)6-9(12)8-4-3-5-11-7-8;/h3-5,7H,2,6H2,1H3;1H
• InChIKey: WIYCZVSWXYLAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6283-81-4
• MDL Number: MFCD08447214
• PubChem SID: 164287965
• PubChem CID: 24191049

CALCULATED PROPERTIES

• Acid pKa: 10.20941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7076104
• LogD (pH = 7.4): 0.707472
• 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

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%
• Salt Data: HCl