Blue Tetrazolium - ≥95%(T) , CAS No.1871-22-3

CAS: 1871-22-3 Cat. No.: B105508 Molecular Weight: 727.64 Beilstein Registry Number: 3894077 EC Number: 217-488-8

GRADE & PURITY ≥95%(T)

Synonyms

BTC | 2-[4-[4-(3,5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-2-ium;dichloride | 2H-Tetrazolium, 3,3'-(3,3'-dimethoxy-4,4'-biphenylylene)bis(2,5-diphenyl-, dichloride | 3,3'-Dianisolebis(4,4'-(3,5-diphenyl)tetrazol

Storage

Protected from light,Room temperature,Cool

Shipped In

Normal

Overview

Used in the assay of reducing sugars; Used in the preparation of DNA-cation complexes, immunoadsorbents for anti-DNA antibodies.

Specifications

Synonyms

BTC | 2-[4-[4-(3, 5-diphenyltetrazol-2-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3, 5-diphenyltetrazol-2-ium;dichloride | 2H-Tetrazolium, 3, 3'-(3, 3'-dimethoxy-4, 4'-biphenylylene)bis(2, 5-diphenyl-, dichloride | 3, 3'-Dianisolebis(4, 4'-(3, 5-diphenyl)tetrazol

Specifications & Purity

≥95%(T)

Storage

Protected from light, Room temperature, Cool

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 488196366
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196366
• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=CC=C4)C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]
• IUPAC Name: 2-[4-[4-(3,5-diphenyltetrazol-3-ium-2-yl)-3-methoxyphenyl]-2-methoxyphenyl]-3,5-diphenyltetrazol-3-ium;dichloride
• InChIKey: MUUHXGOJWVMBDY-UHFFFAOYSA-L
• INCHI: 1S/C40H32N8O2.2ClH/c1-49-37-27-31(23-25-35(37)47-43-39(29-15-7-3-8-16-29)41-45(47)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)48-44-40(30-17-9-4-10-18-30)42-46(48)34-21-13-6-14-22-34;;/h3-28H,1-2H3;2*1H/q+2;;/p-2
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=CC=CC=C4)C5=CC=CC=C5)OC)N6N=C(N=[N+]6C7=CC=CC=C7)C8=CC=CC=C8.[Cl-].[Cl-]
• WGK Germany: 3
• Molecular Weight: 727.64
• Beilstein: 3894077
• Reaxy-Rn: 3894077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3894077&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azole - Heteroaromatic compound - Tetrazole - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic chloride salt - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: organic chloride salt

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(non-human)

Plasmodium falciparum (966862 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 hot water (5 mg/ml), methanol (50 mg/ml), ethanol, and chloroform. Insoluble in acetone.
• Sensitivity: light sensitive
• Melt Point(°C): 225°C
• Molecular Weight: 727.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 726.203 Da
• Monoisotopic Mass: 726.203 Da
• Topological Polar Surface Area: 87.600 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 951.000
• 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: 3

XLogP3

References

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