methyl 3-(6-methylpyridin-3-yl)-3-oxopropanoate

• ChemBase ID: 173929
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: n1cc(ccc1C)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C10H11NO3/c1-7-3-4-8(6-11-7)9(12)5-10(13)14-2/h3-4,6H,5H2,1-2H3
• InChIKey: BFYWFBJBBFRVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-methylpyridin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(6-methylpyridin-3-yl)-3-oxopropanoate
• Synonyms: 6-Methyl-β-oxo-3-pyridinepropanoic Acid Methyl Ester; Methyl 2-(6-Methylnicotinyl)acetate

Database IDs

• CAS Number: 108522-49-2
• PubChem SID: 164229839
• PubChem CID: 20153525

CALCULATED PROPERTIES

• Acid pKa: 10.5340185
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47886392
• LogD (pH = 7.4): 0.48234603
• Log P: 0.48271358
• Molar Refractivity: 50.0086 cm^3
• Polarizability: 19.410376 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 38-40°C

Safety Information

• Storage Condition: -20°C Freezer