Benzeneseleninic Acid - ≥97%(HPLC)(T) , CAS No.6996-92-5

CAS: 6996-92-5 Cat. No.: B152925 Molecular Weight: 189.07 Beilstein Registry Number: 1929770 EC Number: 230-271-2

GRADE & PURITY ≥97%(HPLC)(T)

Synonyms

BENZENESELENINICACID | SCHEMBL1440596 | Benzeneseleninic acid purum | Benzeneseleninic acid, 99% | PHENYLSELENINIC ACID | EINECS 230-271-2 | InChI=1/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8 | AKOS015840364 | BDBM50028972 | Benzeneseleninic acid, purum,

Storage

Room temperature

Shipped In

Normal

Overview

Benzeneseleninic acid oxidizes hydrazine or 1,2-disubstituted derivatives to corresponding diazenes

Specifications

Synonyms

BENZENESELENINICACID | SCHEMBL1440596 | Benzeneseleninic acid purum | Benzeneseleninic acid, 99% | PHENYLSELENINIC ACID | EINECS 230-271-2 | InChI=1/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H, (H, 7, 8 | AKOS015840364 | BDBM50028972 | Benzeneseleninic acid, purum,

Specifications & Purity

≥97%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488182825
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182825
• Canonical Smiles: C1=CC=C(C=C1)[Se](=O)O
• IUPAC Name: benzeneseleninic acid
• InChIKey: WIHKGDVGLJJAMC-UHFFFAOYSA-N
• INCHI: 1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
• Isomeric SMILES: C1=CC=C(C=C1)[Se](=O)O
• WGK Germany: 3
• Molecular Weight: 189.07
• Beilstein: 1929770
• Reaxy-Rn: 1929765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1929765&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Seleninic acids and derivatives Selenenic acids Organoselenium compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Seleninic acid or derivatives - Selenenic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organoselenium compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)

Discover Target: EHMT1

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

BBOX1 Tchem Gamma-butyrobetaine dioxygenase (162 Activities)

Discover Target: BBOX1

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Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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L1210 (27553 Activities)

Explore this target

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Soluble in Methanol
• Sensitivity: light sensitive
• Melt Point(°C): 122 °C
• Molecular Weight: 189.080 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.953 Da
• Monoisotopic Mass: 189.953 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 108.000
• 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

XLogP3

References

1. Yueyue Xing, Tianyu Bo, Nan Zhang, Meiqi Wu, Jiawei Wang, Shigang Shen, Yafang Wang, Changying Song, Tiesheng Shi, Shuying Huo.  (2024)  Benzeneseleninic acid used as an oxidizing and deprotecting reagent for the synthesis of multi-cyclic peptides constrained by multiple disulfide bonds and thioether bridges.  Organic Chemistry Frontiers,      [PMID:] [10.1039/D4QO00589A]