1,3-benzothiazole-7-carboxylic acid

• ChemBase ID: 68353
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: s1cnc2c1c(ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1scn2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)5-2-1-3-6-7(5)12-4-9-6/h1-4H,(H,10,11)
• InChIKey: ORSZGLLQNYSMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-7-carboxylic acid
• IUPAC Traditional name: 1,3-benzothiazole-7-carboxylic acid
• Synonyms: Benzo[d]thiazole-7-carboxylic acid

Database IDs

• CAS Number: 677304-83-5
• MDL Number: MFCD13195419
• PubChem SID: 162034084
• PubChem CID: 45076984

CALCULATED PROPERTIES

• Acid pKa: 2.8524406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8342263
• LogD (pH = 7.4): -1.7196562
• Log P: 1.6811159
• Molar Refractivity: 44.3849 cm^3
• Polarizability: 17.969284 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%