1,2-benzothiazole-3-carboxylic acid

• ChemBase ID: 813525
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c12snc(c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nsc2c1cccc2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
• InChIKey: KTORKRBAIRTBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-benzothiazole-3-carboxylic acid
• IUPAC Traditional name: 1,2-benzothiazole-3-carboxylic acid
• Synonyms: 1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 40991-34-2

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.1170926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27291724
• LogD (pH = 7.4): -1.3770547
• Log P: 2.0818753
• Molar Refractivity: 45.1175 cm^3
• Polarizability: 18.000246 Å^3
• Polar Surface Area: 50.19 Å^2

PROPERTIES

Product Information

• Purity: 98%