ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate

• ChemBase ID: 26273
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(c(sc(c1C)C(=O)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1C)C(=O)C
• InChI: InChI=1S/C10H13NO3S/c1-4-14-10(13)7-5(2)8(6(3)12)15-9(7)11/h4,11H2,1-3H3
• InChIKey: BYBXJRFAEPGDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
• Synonyms: Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate; 5-Acetyl-2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 57773-41-8
• MDL Number: MFCD00100995
• PubChem SID: 160989580
• PubChem CID: 597279

CALCULATED PROPERTIES

• Acid pKa: 15.49749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3045511
• LogD (pH = 7.4): 2.3045511
• Log P: 2.3045511
• Molar Refractivity: 59.0261 cm^3
• Polarizability: 21.983376 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 1.167
• Hydrophobicity(logP): 2.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%