5-Phenyl-1H-tetrazole - ≥99% , CAS No.18039-42-4

CAS: 18039-42-4 Cat. No.: P132923 Molecular Weight: 146.15 EC Number: 241-950-8 PubChem CID: 87425

GRADE & PURITY ≥99%

Synonyms

AM20060882 | MA 1623 | 2H-Tetrazole, 5-phenyl- | 6-Bromoquinazoline-2,4-dione | FT-0620745 | DTXSID6044858 | Enamine_005030 | 5 -Phenyltetrazole | BBL038156 | BCP21892 | (tetrazol-5-yl)benzene | CBDivE_012208 | Kempore 50XPT | AC-8304 | BB 0258383 | LBXIA

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:
Nucleophilic substitution reactions on 1,4-dimethoxybenzene and 1,3,5-trimethoxybenzene by the anions of 5-phenyl-1H-tetrazole has been investigated by paired electrosynthesis.
Product Application: 5-Phenyl-1H-tetrazole may be used as ligand in the solvothermal synthesis of 3D polyoxometalate-based silver coordination polymers. It was used in the synthesis of 5-phenyltetrazolate organolanthanide complexes. It was used to investigate the corrosion inhibition of copper in salt water.

Specifications

Synonyms

AM20060882 | MA 1623 | 2H-Tetrazole, 5-phenyl- | 6-Bromoquinazoline-2, 4-dione | FT-0620745 | DTXSID6044858 | Enamine_005030 | 5 -Phenyltetrazole | BBL038156 | BCP21892 | (tetrazol-5-yl)benzene | CBDivE_012208 | Kempore 50XPT | AC-8304 | BB 0258383 | LBXIA

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NNN=N2
• IUPAC Name: 5-phenyl-2H-tetrazole
• InChIKey: MARUHZGHZWCEQU-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NNN=N2
• WGK Germany: 3
• RTECS: XF7538750
• PubChem CID: 87425
• Molecular Weight: 146.15
• Reaxy-Rn: 124483

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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

Associated Targets(Human)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

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

XPO1 Tclin Exportin-1 (375 Activities)

Discover Target: XPO1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Heat sensitive
• Melt Point(°C): 215 °C
• Molecular Weight: 146.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.059 Da
• Monoisotopic Mass: 146.059 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 122.000
• 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

References

1. Na Ju, Jiajing Wu, Jianghua Zhang, Yongjian Ai, Yao Wang, Xinyue Zhang, Ze-Nan Hu, Zejun Sun, Hong-bin Sun.  (2023)  Triple boost to improve the lithium storage performance of hierarchical porous carbon.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2023.108099]