2-aminothiophene-3-carboxylic acid

• ChemBase ID: 287618
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: O=C(c1c(N)scc1)O
• Canonical SMILES: Nc1sccc1C(=O)O
• InChI: InChI=1S/C5H5NO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,6H2,(H,7,8)
• InChIKey: OHMLBZKIUZTEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-aminothiophene-3-carboxylic acid
• Synonyms: 2-Aminothiophene-3-carboxylic acid

Database IDs

• CAS Number: 56387-08-7
• PubChem SID: 180673149
• PubChem CID: 1512503

CALCULATED PROPERTIES

• Acid pKa: 4.183998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06449914
• LogD (pH = 7.4): -1.64594
• Log P: 1.3983407
• Molar Refractivity: 34.2803 cm^3
• Polarizability: 12.582738 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%