sodium (2Z)-1-ethoxy-1,4-dioxo-4-(pyridin-3-yl)but-2-en-2-olate

• ChemBase ID: 255823
• Molecular Formular: C11H10NNaO4
• Molecular Mass: 243.19117
• Monoisotopic Mass: 243.05075209
• SMILES: C(=C(\C(=O)OCC)/[O-])/C(=O)c1cnccc1.[Na+]
• Canonical SMILES: CCOC(=O)/C(=C/C(=O)c1cccnc1)/[O-].[Na+]
• InChI: InChI=1S/C11H11NO4.Na/c1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8;/h3-7,14H,2H2,1H3;/q;+1/p-1/b10-6-
• InChIKey: CFRDUVAKIYUOKQ-OTUCAILMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1-ethoxy-1,4-dioxo-4-(pyridin-3-yl)but-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1-ethoxy-1,4-dioxo-4-(pyridin-3-yl)but-2-en-2-olate
• Synonyms: sodium (2Z)-1-ethoxy-1,4-dioxo-4-(pyridin-3-yl)but-2-en-2-olate

Database IDs

• MDL Number: MFCD08691406
• PubChem SID: 164311733
• PubChem CID: 23690834

CALCULATED PROPERTIES

• Acid pKa: 10.241177
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70626855
• LogD (pH = 7.4): 0.7123238
• Log P: 0.71303
• Molar Refractivity: 68.3026 cm^3
• Polarizability: 21.448706 Å^3
• Polar Surface Area: 79.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Product Information

• Purity: 95%