1,3-benzothiazole-2-carboxylate

• ChemBase ID: 117470
• Molecular Formular: C8H4NO2S-
• Molecular Mass: 178.18786
• Monoisotopic Mass: 177.99627437
• SMILES: c1(nc2c(s1)cccc2)C(=O)[O-]
• Canonical SMILES: [O-]C(=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)/p-1
• InChIKey: UUVDQMYRPUHXPB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-carboxylate
• IUPAC Traditional name: 1,3-benzothiazole-2-carboxylate
• Synonyms: potassium 1,3-benzothiazole-2-carboxylate

Database IDs

• MDL Number: MFCD00723763
• PubChem SID: 162089859
• PubChem CID: 5009986

CALCULATED PROPERTIES

• Acid pKa: 2.9396648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36941373
• LogD (pH = 7.4): -1.3328208
• Log P: 2.1485996
• Molar Refractivity: 54.6992 cm^3
• Polarizability: 17.867767 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.37

Product Information

• Purity: 95+%
• Salt Data: K+