ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 26284
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(c1C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C
• InChI: InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
• InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Database IDs

• CAS Number: 4815-24-1
• MDL Number: MFCD00085051
• PubChem SID: 160989591
• PubChem CID: 78536

CALCULATED PROPERTIES

• Acid pKa: 18.746536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.260325
• LogD (pH = 7.4): 3.260325
• Log P: 3.260325
• Molar Refractivity: 53.8955 cm^3
• Polarizability: 19.953068 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false