ethyl 4-acetyl-2-(2-chloroacetamido)-5-methylfuran-3-carboxylate

• ChemBase ID: 242101
• Molecular Formular: C12H14ClNO5
• Molecular Mass: 287.69626
• Monoisotopic Mass: 287.05605023
• SMILES: c1(c(oc(c1C(=O)C)C)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)oc(c1C(=O)C)C
• InChI: InChI=1S/C12H14ClNO5/c1-4-18-12(17)10-9(6(2)15)7(3)19-11(10)14-8(16)5-13/h4-5H2,1-3H3,(H,14,16)
• InChIKey: KFQOYASWJYMVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-acetyl-2-(2-chloroacetamido)-5-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 4-acetyl-2-(2-chloroacetamido)-5-methylfuran-3-carboxylate
• Synonyms: ethyl 4-acetyl-2-[(chloroacetyl)amino]-5-methyl-3-furoate

Database IDs

• MDL Number: MFCD06368759
• PubChem SID: 164298011
• PubChem CID: 2446581

CALCULATED PROPERTIES

• Acid pKa: 9.083114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7452226
• LogD (pH = 7.4): 1.7368622
• Log P: 1.7453303
• Molar Refractivity: 69.7673 cm^3
• Polarizability: 25.895859 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%