Potassium 2-amino-1,3-benzothiazole-6-carboxylate - ≥97% , CAS No.1017488-71-9

CAS: 1017488-71-9 Cat. No.: P967689 PubChem CID: 23694721

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1C(=O)[O-])SC(=N2)N.[K+]
• IUPAC Name: potassium;2-amino-1,3-benzothiazole-6-carboxylate
• InChIKey: PUHVJZUDWJGXCF-UHFFFAOYSA-M
• 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
• Isomeric SMILES: C1=CC2=C(C=C1C(=O)[O-])SC(=N2)N.[K+]
• PubChem CID: 23694721

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Carboxylic acid salts Amino acids Carboxylic acids Azacyclic compounds Primary amines Organooxygen compounds Organic zwitterions Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Amino acid or derivatives - Amino acid - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic zwitterion - Organic oxygen compound - Organic salt - Organic potassium salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 232.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 231.971 Da
• Monoisotopic Mass: 231.971 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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