1,3-benzothiazole-2-carboxylic acid

• ChemBase ID: 69339
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: s1c(nc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
• InChIKey: UUVDQMYRPUHXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carboxylic acid
• IUPAC Traditional name: 1,3-benzothiazole-2-carboxylic acid
• Synonyms: 1,3-Benzothiazole-2-carboxylic acid; Benzothiazole-2-carboxylic acid

Database IDs

• CAS Number: 3622-04-6
• MDL Number: MFCD02682025; MFCD18064648
• PubChem SID: 162035066
• PubChem CID: 585053

CALCULATED PROPERTIES

• Acid pKa: 2.9396648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36941373
• LogD (pH = 7.4): -1.3328208
• Log P: 2.1485996
• Molar Refractivity: 43.8621 cm^3
• Polarizability: 17.989414 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104°C°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%