ethyl 2-(methylamino)-4-oxo-4,5-dihydrothiophene-3-carboxylate

• ChemBase ID: 42453
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: C1(=C(SCC1=O)NC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(NC)SCC1=O
• InChI: InChI=1S/C8H11NO3S/c1-3-12-8(11)6-5(10)4-13-7(6)9-2/h9H,3-4H2,1-2H3
• InChIKey: MKWAEJFFNQQKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)-4-oxo-4,5-dihydrothiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-(methylamino)-4-oxo-5H-thiophene-3-carboxylate
• Synonyms: Ethyl 2-(methylamino)-4-oxo-4,5-dihydro-3-thiophenecarboxylate

Database IDs

• CAS Number: 886360-78-7
• MDL Number: MFCD03791241
• PubChem SID: 162047216
• PubChem CID: 2764427

CALCULATED PROPERTIES

• Acid pKa: 4.519795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.058809288
• LogD (pH = 7.4): -1.612652
• Log P: 0.9594385
• Molar Refractivity: 60.4893 cm^3
• Polarizability: 19.611628 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 166 °C; 163-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%