3,4-diethyl 2-amino-5-methylfuran-3,4-dicarboxylate

• ChemBase ID: 243160
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(c(c(oc1N)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)oc(c1C(=O)OCC)C
• InChI: InChI=1S/C11H15NO5/c1-4-15-10(13)7-6(3)17-9(12)8(7)11(14)16-5-2/h4-5,12H2,1-3H3
• InChIKey: KJHBLQGLKJXASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 2-amino-5-methylfuran-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 2-amino-5-methylfuran-3,4-dicarboxylate
• Synonyms: diethyl 2-amino-5-methylfuran-3,4-dicarboxylate

Database IDs

• CAS Number: 91248-60-1
• MDL Number: MFCD00266098
• PubChem SID: 164299070
• PubChem CID: 2463159

CALCULATED PROPERTIES

• Acid pKa: 15.581734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9439876
• LogD (pH = 7.4): 1.9439876
• Log P: 1.9439876
• Molar Refractivity: 61.2226 cm^3
• Polarizability: 22.771235 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%