3-hydroxythiophene-2-carboxamide

• ChemBase ID: 61446
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: c1(c(ccs1)O)C(=O)N
• Canonical SMILES: NC(=O)c1sccc1O
• InChI: InChI=1S/C5H5NO2S/c6-5(8)4-3(7)1-2-9-4/h1-2,7H,(H2,6,8)
• InChIKey: RVURYQBOSVZXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxythiophene-2-carboxamide
• IUPAC Traditional name: 3-hydroxythiophene-2-carboxamide
• Synonyms: 3-Hydroxythiophene-2-carboxamide

Database IDs

• CAS Number: 57059-24-2
• MDL Number: MFCD09057756
• PubChem SID: 162027187
• PubChem CID: 54696409

CALCULATED PROPERTIES

• Acid pKa: 7.0037823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0701048
• LogD (pH = 7.4): 0.5641829
• Log P: 1.0832021
• Molar Refractivity: 34.0072 cm^3
• Polarizability: 12.556749 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false