potassium 2-amino-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 114622
• Molecular Formular: C8H5KN2O2S
• Molecular Mass: 232.3008
• Monoisotopic Mass: 231.97088009
• SMILES: c1(nc2c(s1)cc(C(=O)[O-])cc2)N.[K+]
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)C(=O)[O-].[K+]
• InChI: InChI=1S/C8H6N2O2S.K/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8;/h1-3H,(H2,9,10)(H,11,12);/q;+1/p-1
• InChIKey: PUHVJZUDWJGXCF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-amino-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: potassium 2-amino-1,3-benzothiazole-6-carboxylate
• Synonyms: Potassium 2-amino-1,3-benzothiazole-6-carboxylate

Database IDs

• MDL Number: MFCD08137419
• PubChem SID: 162099566
• PubChem CID: 23694721

CALCULATED PROPERTIES

• Acid pKa: 3.565849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014437453
• LogD (pH = 7.4): -1.5981187
• Log P: 0.96392363
• Molar Refractivity: 59.3957 cm^3
• Polarizability: 19.006775 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.363

Product Information

• Purity: 91%
• Salt Data: K+