4，7-Dibromobenzo[c][1，2，5]thiadiazole-5，6-diamine - ≥95% , CAS No.141215-32-9

CAS: 141215-32-9 Cat. No.: D769213 Molecular Weight: 324 PubChem CID: 68408343

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1(=C(C2=NSN=C2C(=C1N)Br)Br)N
• IUPAC Name: 4,7-dibromo-2,1,3-benzothiadiazole-5,6-diamine
• InChIKey: SFFHORYSGHXVGU-UHFFFAOYSA-N
• INCHI: 1S/C6H4Br2N4S/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h9-10H2
• Isomeric SMILES: C1(=C(C2=NSN=C2C(=C1N)Br)Br)N
• PubChem CID: 68408343
• Molecular Weight: 324

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: 2-bromoanilines Aryl bromides Thiadiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - 2-bromoaniline - Aryl bromide - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Primary amine - 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: 324.000 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 323.85 Da
• Monoisotopic Mass: 321.852 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 187.000
• 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