1,7-dihydrodibenzo[b,e][1,4]dioxino[2,3-d:7,8-d']bis([1,2,3]triazole) - ≥98% , CAS No.1276042-43-3

CAS: 1276042-43-3 Cat. No.: D302323 Molecular Weight: 266.21

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C2C(=CC3=NNN=C31)OC4=CC5=NNN=C5C=C4O2
• IUPAC Name: 2,12-dioxa-6,7,8,16,17,18-hexazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5,8,10,13,15,18-octaene
• InChIKey: VEYCGCHHIAFXIL-UHFFFAOYSA-N
• INCHI: 1S/C12H6N6O2/c1-5-6(14-17-13-5)2-10-9(1)19-11-3-7-8(16-18-15-7)4-12(11)20-10/h1-4H,(H,13,14,17)(H,15,16,18)
• Isomeric SMILES: C1=C2C(=CC3=NNN=C31)OC4=CC5=NNN=C5C=C4O2
• Molecular Weight: 266.21
• Reaxy-Rn: 37760248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37760248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxins
      • Subclass Benzo-p-dioxins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxins
• Subclass: Benzo-p-dioxins
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzo-p-dioxins
• Alternative Parents: Diarylethers Benzotriazoles Benzenoids Triazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzo-p-dioxin - Diaryl ether - Benzotriazole - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Ether - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzo-p-dioxins. These are compounds containing a dibenzo-p-dioxin moiety, which consists of two benzene connected by a para-dioxin ring.
• 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: 266.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 266.055 Da
• Monoisotopic Mass: 266.055 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 330.000
• 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