3-(2,2-dimethylpropanamido)thiophene-2-carboxylic acid

• ChemBase ID: 18499
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(c(NC(=O)C(C)(C)C)ccs1)C(=O)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C10H13NO3S/c1-10(2,3)9(14)11-6-4-5-15-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
• InChIKey: XICCLOZJMBDTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethylpropanamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2,2-dimethylpropanamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(2,2-Dimethylpropanoyl)amino]-2-thiophenecarboxylic acid

Database IDs

• MDL Number: MFCD00665578
• PubChem SID: 160981806
• PubChem CID: 2764039

CALCULATED PROPERTIES

• Log P: 3.2309568
• Molar Refractivity: 58.7695 cm^3
• Polarizability: 21.821495 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5581667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2952679
• LogD (pH = 7.4): -0.12622896

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%