2-[1-(1,1-Dioxido-1,2-benzisothiazol-3-YL)hydrazino]ethanol , CAS No.312500-56-4

CAS: 312500-56-4 Cat. No.: D1278958 PubChem CID: 685343

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=NS2(=O)=O)N(CCO)N
• IUPAC Name: 2-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
• InChIKey: PJQIEGCCVWOYIG-UHFFFAOYSA-N
• INCHI: 1S/C9H11N3O3S/c10-12(5-6-13)9-7-3-1-2-4-8(7)16(14,15)11-9/h1-4,13H,5-6,10H2
• Isómeros SMILES: C1=CC=C2C(=C1)C(=NS2(=O)=O)N(CCO)N
• PubChem CID: 685343

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: Imidolactams Benzenoids Organosulfonic acids and derivatives Amidrazones Azacyclic compounds Amidines Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid amidrazone - Alkanolamine - Amidine - Azacycle - Organopnictogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Alcohol - 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

Propiedades químicas y físicas

• Peso molecular: 241.270 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 241.052 Da
• Monoisotopic Mass: 241.052 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 387.000
• 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