2-methyl-1,3-benzothiazole-5-carboxylic acid

• ChemBase ID: 14963
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c12c(ccc(c1)C(=O)O)sc(n2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO2S/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
• InChIKey: TVUFPZOJUJGDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-5-carboxylic acid
• Synonyms: 2-Methyl-benzothiazole-5-carboxylic acid; 2-methyl-1,3-benzothiazole-5-carboxylic acid; 2-Methylbenzo[d]thiazole-5-carboxylic acid

Database IDs

• CAS Number: 24851-69-2
• MDL Number: MFCD00498510
• PubChem SID: 160978270
• PubChem CID: 649953

CALCULATED PROPERTIES

• Acid pKa: 3.8130817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.008458423
• LogD (pH = 7.4): -1.445358
• Log P: 1.7756661
• Molar Refractivity: 48.8256 cm^3
• Polarizability: 19.715988 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+%