ethyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 26875
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCCC2
• InChI: InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
• InChIKey: SYGWXPYGPAXVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Database IDs

• CAS Number: 60442-41-3
• MDL Number: MFCD00030282
• PubChem SID: 160990182
• PubChem CID: 689542

CALCULATED PROPERTIES

• Acid pKa: 10.031921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2897043
• LogD (pH = 7.4): 4.2887545
• Log P: 4.2897162
• Molar Refractivity: 76.1341 cm^3
• Polarizability: 28.571058 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%