methyl 3-acetamidothiophene-2-carboxylate

• ChemBase ID: 41833
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(c(NC(=O)C)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C8H9NO3S/c1-5(10)9-6-3-4-13-7(6)8(11)12-2/h3-4H,1-2H3,(H,9,10)
• InChIKey: VVGYLIJOPUUXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22288-79-5
• MDL Number: MFCD00100044
• PubChem SID: 162046596
• PubChem CID: 729216

CALCULATED PROPERTIES

• Acid pKa: 11.877057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7773143
• LogD (pH = 7.4): 1.7773007
• Log P: 1.7773145
• Molar Refractivity: 49.8362 cm^3
• Polarizability: 18.416231 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95 °C; 94-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%