methyl 3-(2-methoxypyridin-3-yl)-3-oxopropanoate

• ChemBase ID: 62394
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(C(=O)CC(=O)OC)c(nccc1)OC
• Canonical SMILES: COC(=O)CC(=O)c1cccnc1OC
• InChI: InChI=1S/C10H11NO4/c1-14-9(13)6-8(12)7-4-3-5-11-10(7)15-2/h3-5H,6H2,1-2H3
• InChIKey: OYUJCEOGUVQHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxypyridin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(2-methoxypyridin-3-yl)-3-oxopropanoate
• Synonyms: 3-(2-Methoxy-pyridin-3-yl)-3-oxo-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143168
• PubChem SID: 162028133
• PubChem CID: 46949958

CALCULATED PROPERTIES

• Acid pKa: 10.058716
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.78811145
• LogD (pH = 7.4): 0.78717834
• Log P: 0.7881297
• Molar Refractivity: 52.1938 cm^3
• Polarizability: 20.209269 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false