2,1,3-Benzotiadiazol - ≥98% , CAS No.273-13-2

CAS: 273-13-2 Cat. No.: B120063 Peso molecular: 136.17 Beilstein Registry Number: 112408 Número EC: 205-985-2

GRADE & PURITY ≥98%

Synonyms

SB36322 | Piazthiole (VAN) | SCHEMBL17948244 | SY015401 | NSC 43636 | W-107119 | benzo[1 | 2-Thia-1, 3-diaza-2H-isoindene | EN300-17142 | HMS1782J14 | B0921 | Benzo[1,2,5]thiadiazole | AKOS001040879 | InChI=1/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4 | AC-8841

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SB36322 | Piazthiole (VAN) | SCHEMBL17948244 | SY015401 | NSC 43636 | W-107119 | benzo[1 | 2-Thia-1, 3-diaza-2H-isoindene | EN300-17142 | HMS1782J14 | B0921 | Benzo[1, 2, 5]thiadiazole | AKOS001040879 | InChI=1/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4 | AC-8841

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754164
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754164
• Sonrisas canónicas: C1=CC2=NSN=C2C=C1
• IUPAC Name: 2,1,3-benzothiadiazole
• InChIKey: PDQRQJVPEFGVRK-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H
• Isómeros SMILES: C1=CC2=NSN=C2C=C1
• WGK Alemania: 3
• Peso molecular: 136.17
• Beilstein: 112408
• Reaxy-Rn: 112408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Benzenoids Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Benzenoid - Heteroaromatic compound - Thiadiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

LLTC cell line (101 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in methanol almost transparent.
• Sensibilidad: air sensitive
• Punto de inflamación (°F): 203 °F
• Punto de inflamación (°C): 95°(203°F)
• Punto de ebullición (°C): 64°C/1.5mmHg
• Punto de fusión (°C): 43-47°C
• Peso molecular: 136.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.01 Da
• Monoisotopic Mass: 136.01 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 95.200
• 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

Referencias

1. Jie Zhang, Zongwei Guo, Jinpeng Ma, Lingxiao Song, Guorui Yang, Yuhui Ao, Lei Shang, Ming Li.  (2022)  Imidazole substituted benzothiadiazole derivatives as latent curing agent for epoxy thermosetting resin.  JOURNAL OF APPLIED POLYMER SCIENCE,  139  (22): (52263).  [PMID:] [10.1002/app.52263]

2. Yingna Chang, Yuxiang Zuo, Jiawei Li, Jindi Wang, Kefan Song, Yu Liu, Rong Xing, Guoxin Zhang.  (2024)  Highly dispersed Zn-N, S co-doped carbon for highly efficient electrocatalytic oxygen reduction.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,      [PMID:] [10.1016/j.ijhydene.2024.02.058]