methyl 5-chloro-2-acetamidothiophene-3-carboxylate

• ChemBase ID: 41402
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: c1(c(cc(s1)Cl)C(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)c1cc(sc1NC(=O)C)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-4(11)10-7-5(8(12)13-2)3-6(9)14-7/h3H,1-2H3,(H,10,11)
• InChIKey: OYLPYFBEANZDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-acetamidothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-acetamidothiophene-3-carboxylate
• Synonyms: Methyl 2-(acetylamino)-5-chloro-3-thiophenecarboxylate

Database IDs

• CAS Number: 22288-82-0
• MDL Number: MFCD01316143
• PubChem SID: 162046165
• PubChem CID: 818981

CALCULATED PROPERTIES

• Acid pKa: 10.200367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5809035
• LogD (pH = 7.4): 2.5802588
• Log P: 2.5809116
• Molar Refractivity: 53.1767 cm^3
• Polarizability: 20.43532 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%