4-Amino-7-chloro-2，1，3-benzothiadiazole - ≥95% , CAS No.51323-01-4

CAS: 51323-01-4 Cat. No.: A709598 Molecular Weight: 185.64 EC Number: 871-034-9 PubChem CID: 5297382

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.7

Names and Identifiers

• Canonical Smiles: C1=C(C2=NSN=C2C(=C1)Cl)N
• IUPAC Name: 4-chloro-2,1,3-benzothiadiazol-7-amine
• InChIKey: NQOQXUUAJLXBGH-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClN3S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H,8H2
• Isomeric SMILES: C1=C(C2=NSN=C2C(=C1)Cl)N
• PubChem CID: 5297382
• Molecular Weight: 185.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Aryl chlorides Thiadiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Azole - Thiadiazole - Azacycle - Organochloride - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 185.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 184.981 Da
• Monoisotopic Mass: 184.981 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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