5-amino-1-benzothiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 257848
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)O.Cl
• Canonical SMILES: Nc1ccc2c(c1)cc(s2)C(=O)O.Cl
• InChI: InChI=1S/C9H7NO2S.ClH/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12;/h1-4H,10H2,(H,11,12);1H
• InChIKey: LAFLLFDXERPYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzothiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-amino-1-benzothiophene-2-carboxylic acid hydrochloride
• Synonyms: 5-amino-1-benzothiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09798144
• PubChem SID: 164313758
• PubChem CID: 16426104

CALCULATED PROPERTIES

• Acid pKa: 2.9556262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31822497
• LogD (pH = 7.4): -1.6013097
• Log P: 0.9893414
• Molar Refractivity: 51.1388 cm^3
• Polarizability: 19.97928 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%