Dehydro Tizanidine - ≥95% , CAS No.125292-34-4

CAS: 125292-34-4 Cat. No.: D1017518 Summenformel: C₉H₆ClN₅S Molekulargewicht: 251.7 PubChem CID: 46780587

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC2=NSN=C2C(=C1Cl)NC3=NC=CN3

IUPAC Name

5-chloro-N-(1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

InChIKey

SIXOTSDVJFHVJP-UHFFFAOYSA-N

INCHI

1S/C9H6ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-4H,(H2,11,12,13)

Isomere SMILES

C1=CC2=NSN=C2C(=C1Cl)NC3=NC=CN3

PubChem CID

46780587

Molekulargewicht

251.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Aryl chlorides Aminoimidazoles Thiadiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Aminoimidazole - Aryl chloride - Aryl halide - Benzenoid - Thiadiazole - Imidazole - Azole - Heteroaromatic compound - Secondary amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 251.700 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 251.003 Da
• Monoisotopic Mass: 251.003 Da
• Topological Polar Surface Area: 94.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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