methyl 2-acetamidothiophene-3-carboxylate

• ChemBase ID: 41401
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(c(C(=O)OC)ccs1)NC(=O)C
• Canonical SMILES: COC(=O)c1ccsc1NC(=O)C
• InChI: InChI=1S/C8H9NO3S/c1-5(10)9-7-6(3-4-13-7)8(11)12-2/h3-4H,1-2H3,(H,9,10)
• InChIKey: MLAPMAXKPXBHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22288-81-9
• MDL Number: MFCD00728968
• PubChem SID: 162046164
• PubChem CID: 2808565

CALCULATED PROPERTIES

• Acid pKa: 10.2420845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8108636
• LogD (pH = 7.4): 1.8102779
• Log P: 1.8108711
• Molar Refractivity: 49.212 cm^3
• Polarizability: 18.420597 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%