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

• ChemBase ID: 237459
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: c1(c(c(oc1NC(=O)CCl)C)C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1C#N)NC(=O)CCl
• InChI: InChI=1S/C11H11ClN2O4/c1-3-17-11(16)9-6(2)18-10(7(9)5-13)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
• InChIKey: MWYDQBJAHBXQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655081
• PubChem SID: 164293369
• PubChem CID: 5019943

CALCULATED PROPERTIES

• Acid pKa: 9.208967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3936983
• LogD (pH = 7.4): 1.3874241
• Log P: 1.3937789
• Molar Refractivity: 65.0861 cm^3
• Polarizability: 23.9924 Å^3
• Polar Surface Area: 92.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%