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

• ChemBase ID: 251380
• Molecular Formular: C11H13ClN2O5
• Molecular Mass: 288.68432
• Monoisotopic Mass: 288.05129921
• SMILES: c1(c(c(oc1NC(=O)CCl)C)C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1C(=O)N)NC(=O)CCl
• InChI: InChI=1S/C11H13ClN2O5/c1-3-18-11(17)7-5(2)19-10(8(7)9(13)16)14-6(15)4-12/h3-4H2,1-2H3,(H2,13,16)(H,14,15)
• InChIKey: UOFLJWNRFMTFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07689451
• PubChem SID: 164307290
• PubChem CID: 7131767

CALCULATED PROPERTIES

• Acid pKa: 9.184268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0382378
• LogD (pH = 7.4): 1.031605
• Log P: 1.038323
• Molar Refractivity: 68.4429 cm^3
• Polarizability: 25.076792 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.124

Product Information

• Purity: 95%