5-aminothiophene-3-carboxylic acid hydrochloride

• ChemBase ID: 241832
• Molecular Formular: C5H6ClNO2S
• Molecular Mass: 179.62464
• Monoisotopic Mass: 178.98077712
• SMILES: c1(cc(sc1)N)C(=O)O.Cl
• Canonical SMILES: Nc1scc(c1)C(=O)O.Cl
• InChI: InChI=1S/C5H5NO2S.ClH/c6-4-1-3(2-9-4)5(7)8;/h1-2H,6H2,(H,7,8);1H
• InChIKey: APKRGAHPNPXASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminothiophene-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-aminothiophene-3-carboxylic acid hydrochloride
• Synonyms: 5-aminothiophene-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22565940
• PubChem SID: 164297742
• PubChem CID: 13205582

CALCULATED PROPERTIES

• Acid pKa: 4.298555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4775572
• LogD (pH = 7.4): -2.2157044
• Log P: 0.74834067
• Molar Refractivity: 34.2803 cm^3
• Polarizability: 12.581713 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.778

Product Information

• Purity: 95%