2,5-diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate

• ChemBase ID: 91911
• Molecular Formular: C10H12O7
• Molecular Mass: 244.19808
• Monoisotopic Mass: 244.05830272
• SMILES: o1c(c(c(c1C(=O)OCC)O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc(c(c1O)O)C(=O)OCC
• InChI: InChI=1S/C10H12O7/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3
• InChIKey: JGCMPUKYPRCPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate
• Synonyms: 2,5-Bis(ethoxycarbonyl)-3,4-dihydroxyfuran; Diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate 97%; diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate

Database IDs

• CAS Number: 6270-57-1
• MDL Number: MFCD00092386
• PubChem SID: 162078609
• PubChem CID: 234848

CALCULATED PROPERTIES

• Acid pKa: 5.314434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.966042
• LogD (pH = 7.4): 0.45641786
• Log P: 2.3669329
• Molar Refractivity: 55.836 cm^3
• Polarizability: 21.228785 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%