1,3-benzothiazole-5-carboxylic acid

• ChemBase ID: 65139
• Molecular Formular: C8H5NO2S
• Molecular Mass: 179.1958
• Monoisotopic Mass: 179.00409941
• SMILES: c1(ccc2scnc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
• InChIKey: RBIZQDIIVYJNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-benzothiazole-5-carboxylic acid
• Synonyms: Benzothiazole-5-carboxylic acid; 5-Carboxy-1,3-benzothiazole; 1,3-Benzothiazole-5-carboxylic acid

Database IDs

• CAS Number: 68867-17-4
• MDL Number: MFCD06796380
• PubChem SID: 162030878
• PubChem CID: 2735460

CALCULATED PROPERTIES

• Acid pKa: 3.61135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11435633
• LogD (pH = 7.4): -1.5683565
• Log P: 1.7710546
• Molar Refractivity: 44.3849 cm^3
• Polarizability: 17.962254 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-261(dec.)°C

Safety Information

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

Product Information

• Purity: 96%; 98%