ethyl 3-(2-chloroacetamido)-1-benzofuran-2-carboxylate

• ChemBase ID: 236144
• Molecular Formular: C13H12ClNO4
• Molecular Mass: 281.69168
• Monoisotopic Mass: 281.04548555
• SMILES: c1(c(c2c(o1)cccc2)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1NC(=O)CCl)cccc2
• InChI: InChI=1S/C13H12ClNO4/c1-2-18-13(17)12-11(15-10(16)7-14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,16)
• InChIKey: ULIYCFVMHVZBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)-1-benzofuran-2-carboxylate
• Synonyms: ethyl 3-[(chloroacetyl)amino]-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD00429484
• PubChem SID: 164292054
• PubChem CID: 948429

CALCULATED PROPERTIES

• Acid pKa: 10.5625925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8377059
• LogD (pH = 7.4): 2.8374257
• Log P: 2.8377094
• Molar Refractivity: 71.1667 cm^3
• Polarizability: 27.729755 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.301

Product Information

• Purity: 95%