2-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]pyridin-1-ium-1-olate

• ChemBase ID: 168734
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1cc[n+](c(c1)/C=C/C(=O)OCC)[O-]
• Canonical SMILES: CCOC(=O)/C=C/c1cccc[n+]1[O-]
• InChI: InChI=1S/C10H11NO3/c1-2-14-10(12)7-6-9-5-3-4-8-11(9)13/h3-8H,2H2,1H3/b7-6+
• InChIKey: UNFGPZXTXRKHKH-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]pyridin-1-ium-1-olate
• Synonyms: (2E)-3-(1-Oxido-2-pyridinyl)-2-propenoic Acid Ethyl Ester; Ethyl 3-(2-Pyridinyl)acrylate, N-Oxide

Database IDs

• CAS Number: 259729-55-0
• PubChem SID: 162262866
• PubChem CID: 6052282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8318746
• LogD (pH = 7.4): 0.8318803
• Log P: 0.83188033
• Molar Refractivity: 53.9562 cm^3
• Polarizability: 19.716091 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: Refrigerator