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

• ChemBase ID: 10204
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(C(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1cccnc1
• InChI: InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3
• InChIKey: JUQKVXRLRKKRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(pyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(pyridin-3-yl)propanoate
• Synonyms: Methyl nicotinoylacetate

Database IDs

• CAS Number: 54950-20-8
• MDL Number: MFCD00216524
• PubChem SID: 160973511
• PubChem CID: 108645

CALCULATED PROPERTIES

• Acid pKa: 7.42278
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5795042
• LogD (pH = 7.4): 0.2951563
• Log P: 0.35134342
• Molar Refractivity: 45.4171 cm^3
• Polarizability: 17.65337 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-42°C; 39-42°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false