sodium (1E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 263633
• Molecular Formular: C9H9NaO3
• Molecular Mass: 188.15573
• Monoisotopic Mass: 188.04493843
• SMILES: c1(c(oc(c1)C)C)C(=O)/C=C/[O-].[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1cc(oc1C)C.[Na+]
• InChI: InChI=1S/C9H10O3.Na/c1-6-5-8(7(2)12-6)9(11)3-4-10;/h3-5,10H,1-2H3;/q;+1/p-1/b4-3+
• InChIKey: JNNVZFVMPUGMFI-BJILWQEISA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium 3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD14705584
• PubChem SID: 164319543
• PubChem CID: 47002166

CALCULATED PROPERTIES

• Acid pKa: 7.753255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2337255
• LogD (pH = 7.4): 1.0768278
• Log P: 1.236142
• Molar Refractivity: 56.4493 cm^3
• Polarizability: 16.431915 Å^3
• Polar Surface Area: 53.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.767

Product Information

• Purity: 95%