2-methyl-1,3-benzothiazole-6-carboxylic acid

• ChemBase ID: 24656
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: n1c(sc2c1ccc(C(=O)O)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO2S/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4H,1H3,(H,11,12)
• InChIKey: SWCQGCDTPJOMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-Methyl-1,3-benzothiazole-6-carboxylic acid

Database IDs

• CAS Number: 6941-28-2
• MDL Number: MFCD07394023
• PubChem SID: 160987963
• PubChem CID: 246898

CALCULATED PROPERTIES

• Acid pKa: 3.8852253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.01559472
• LogD (pH = 7.4): -1.4426099
• Log P: 1.6916535
• Molar Refractivity: 48.8256 cm^3
• Polarizability: 19.719198 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 232 °C; 229-232°C
• Partition Coefficient: 1.705

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%