4-aminothiophene-3-carboxylic acid

• ChemBase ID: 90886
• Molecular Formular: C5H5NO2S
• Molecular Mass: 143.1637
• Monoisotopic Mass: 143.00409941
• SMILES: s1cc(c(c1)N)C(=O)O
• Canonical SMILES: Nc1cscc1C(=O)O
• InChI: InChI=1S/C5H5NO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,6H2,(H,7,8)
• InChIKey: MJYGDBMTPPBJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminothiophene-3-carboxylic acid
• IUPAC Traditional name: 4-aminothiophene-3-carboxylic acid
• Synonyms: 4-Aminothiophene-3-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08056308
• PubChem SID: 162077595
• PubChem CID: 458663

CALCULATED PROPERTIES

• Acid pKa: 4.2319427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.056157615
• LogD (pH = 7.4): -1.779125
• Log P: 1.2323447
• Molar Refractivity: 35.1204 cm^3
• Polarizability: 12.566808 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true