3,4-diethyl 2-(2-chloroacetamido)-5-methylfuran-3,4-dicarboxylate

• ChemBase ID: 243275
• Molecular Formular: C13H16ClNO6
• Molecular Mass: 317.72224
• Monoisotopic Mass: 317.06661492
• SMILES: c1(c(c(oc1NC(=O)CCl)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)oc(c1C(=O)OCC)C
• InChI: InChI=1S/C13H16ClNO6/c1-4-19-12(17)9-7(3)21-11(15-8(16)6-14)10(9)13(18)20-5-2/h4-6H2,1-3H3,(H,15,16)
• InChIKey: YABPNDAGHIZIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 2-(2-chloroacetamido)-5-methylfuran-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 2-(2-chloroacetamido)-5-methylfuran-3,4-dicarboxylate
• Synonyms: diethyl 2-[(chloroacetyl)amino]-5-methylfuran-3,4-dicarboxylate

Database IDs

• MDL Number: MFCD06375944
• PubChem SID: 164299185
• PubChem CID: 2463151

CALCULATED PROPERTIES

• Acid pKa: 9.072085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.547857
• LogD (pH = 7.4): 2.5392842
• Log P: 2.5479677
• Molar Refractivity: 76.1384 cm^3
• Polarizability: 28.467018 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%