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

• ChemBase ID: 43390
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: n1c(sc2c1ccc(C(=O)O)c2)O
• Canonical SMILES: Oc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H5NO3S/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h1-3H,(H,9,12)(H,10,11)
• InChIKey: USZSGINUZRHINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-Hydroxy-1,3-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD08444018
• PubChem SID: 162048153
• PubChem CID: 14116709

CALCULATED PROPERTIES

• Acid pKa: 3.8617752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5087509
• LogD (pH = 7.4): -1.112366
• Log P: 2.1517394
• Molar Refractivity: 45.8391 cm^3
• Polarizability: 18.622137 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

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

Product Information

• Purity: >95%