2-aminothiophene-3-carboxamide

• ChemBase ID: 13040
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: c1(c(scc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1ccsc1N
• InChI: InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)
• InChIKey: WHZIZZOTISTHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminothiophene-3-carboxamide
• IUPAC Traditional name: 2-aminothiophene-3-carboxamide
• Synonyms: 2-Amino-thiophene-3-carboxylic acid amide; 2-Amino-3-thiophenecarboxamide; 2-aminothiophene-3-carboxamide

Database IDs

• CAS Number: 14080-51-4
• MDL Number: MFCD00706455
• PubChem SID: 160976347
• PubChem CID: 699495

CALCULATED PROPERTIES

• Acid pKa: 15.075613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5913979
• LogD (pH = 7.4): 0.59139806
• Log P: 0.59139806
• Molar Refractivity: 36.1025 cm^3
• Polarizability: 13.041726 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 160 - 162°C
• Partition Coefficient: -0.499
• Hydrophobicity(logP): 0.198

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%