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

• ChemBase ID: 62809
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)CC(=O)OC)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)CC(=O)OC
• InChI: InChI=1S/C11H13NO4/c1-3-16-11-8(5-4-6-12-11)9(13)7-10(14)15-2/h4-6H,3,7H2,1-2H3
• InChIKey: MGUSALHWDNIFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15143186
• PubChem SID: 162028548
• PubChem CID: 46949974

CALCULATED PROPERTIES

• Acid pKa: 10.055833
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1449198
• LogD (pH = 7.4): 1.1439799
• Log P: 1.1449376
• Molar Refractivity: 56.9424 cm^3
• Polarizability: 22.03614 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false