Benzothiazole-5-carboxylic acid - ≥95% , CAS No.68867-17-4

CAS: 68867-17-4 Cat. No.: B186028 Peso molecular: 179.2 Número EC: 640-929-4

GRADE & PURITY ≥95%

Synonyms

J-519735 | SY027147 | DTXSID20370737 | benzothiazol-5-ylcarboxylic acid | AB29416 | AC-28406 | Benzothiazole-5-carboxylic acid | FS-2678 | A9143 | Z1203159514 | Benzothiazole-5-carboxylicacid | EN300-123358 | FT-0647498 | 1,3-benzothiazole-5-carboxylic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

J-519735 | SY027147 | DTXSID20370737 | benzothiazol-5-ylcarboxylic acid | AB29416 | AC-28406 | Benzothiazole-5-carboxylic acid | FS-2678 | A9143 | Z1203159514 | Benzothiazole-5-carboxylicacid | EN300-123358 | FT-0647498 | 1, 3-benzothiazole-5-carboxylic ac

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488192720
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192720
• Sonrisas canónicas: C1=CC2=C(C=C1C(=O)O)N=CS2
• IUPAC Name: 1,3-benzothiazole-5-carboxylic acid
• InChIKey: RBIZQDIIVYJNRS-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
• Isómeros SMILES: C1=CC2=C(C=C1C(=O)O)N=CS2
• Peso molecular: 179.2
• Reaxy-Rn: 132061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Thiazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 256-262° C
• Peso molecular: 179.200 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.004 Da
• Monoisotopic Mass: 179.004 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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: 1