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

• ChemBase ID: 66699
• Molecular Formular: C8H4BrNO2S
• Molecular Mass: 258.09186
• Monoisotopic Mass: 256.91461137
• SMILES: s1c(nc2c1cc(cc2)C(=O)O)Br
• Canonical SMILES: Brc1nc2c(s1)cc(cc2)C(=O)O
• InChI: InChI=1S/C8H4BrNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
• InChIKey: ICKXPLAJDFRFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-bromo-1,3-benzothiazole-6-carboxylic acid
• Synonyms: 2-Bromo-6-benzothiazolecarboxylic acid

Database IDs

• CAS Number: 22514-58-5
• MDL Number: MFCD09266217
• PubChem SID: 162032436
• PubChem CID: 45789628

CALCULATED PROPERTIES

• Acid pKa: 3.6169324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.956044
• LogD (pH = 7.4): -0.50195456
• Log P: 2.8351219
• Molar Refractivity: 52.0097 cm^3
• Polarizability: 20.973614 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+%; 98%