methyl 3-oxo-3-(pyridin-4-yl)propanoate

• ChemBase ID: 277268
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(C(=O)c1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1ccncc1
• InChI: InChI=1S/C9H9NO3/c1-13-9(12)6-8(11)7-2-4-10-5-3-7/h2-5H,6H2,1H3
• InChIKey: KJDIWFXVVDOKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(pyridin-4-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(pyridin-4-yl)propanoate
• Synonyms: methyl 3-oxo-3-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD00466380
• PubChem SID: 164333178
• PubChem CID: 10241380

CALCULATED PROPERTIES

• Acid pKa: 10.482587
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35017163
• LogD (pH = 7.4): 0.35096985
• Log P: 0.35134342
• Molar Refractivity: 45.4171 cm^3
• Polarizability: 17.65343 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 0.252

Product Information

• Purity: 95%