2-acetamido-4,5-dimethylthiophene-3-carboxylic acid

• ChemBase ID: 11265
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: c1(c(c(sc1C)NC(=O)C)C(=O)O)C
• Canonical SMILES: CC(=O)Nc1sc(c(c1C(=O)O)C)C
• InChI: InChI=1S/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)
• InChIKey: INDWVNOSVBJHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4,5-dimethylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-acetamido-4,5-dimethylthiophene-3-carboxylic acid
• Synonyms: 2-(Acetylamino)-4,5-dimethylthiophene-3-carboxylic acid; 2-Acetylamino-4,5-dimethyl-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 13130-40-0
• MDL Number: MFCD00267631
• PubChem SID: 160974572
• PubChem CID: 798177

CALCULATED PROPERTIES

• Acid pKa: 3.5500727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6807724
• LogD (pH = 7.4): -0.7355952
• Log P: 2.6242592
• Molar Refractivity: 54.5404 cm^3
• Polarizability: 19.850927 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.271

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%