Nitroxinil - ≥97% , CAS No.1689-89-0

CAS: 1689-89-0 Cat. No.: N191455 Formula: C₇H₃IN₂O₃ Molecular Weight: 290.01 EC Number: 216-884-8

GRADE & PURITY ≥97%

Synonyms

Nitroxinilo|Dovenix|Nitroxinil [INN:BAN]|4-Hydroxy-3-iodo-5-nitrobenzonitrile|4-Hydroxy-3-iodo-5-nitro-benzonitrile|Nitroxynil|NITROXINIL [MART.]|BENZONITRILE, 4-HYDROXY-3-IODO-5-NITRO-|4-cyano-2-iodo-6-nitrophenol|NITROXYNIL [MI]|Trodax [veterynary] (TN)|Nitroxinil (INN)|Nitroxinil [INN]|Nitroxinilo [INN-Spanish]|Deldrax (TN)|Nitroxinilum|Nitroxinil|Nitroxinilum [INN-Latin]

Storage

Room temperature

Shipped In

Normal

Overview

Nitroxinil is an anthelmintic agent, which is also an antiparasite. It is highly effective against Fasciola species and its mode of action involves uncoupling the oxidative phosphorylation in liver flukes and also reduces spermatogenesis in surviving flukes, resulting in fewer fertile eggs. Nitroxinil may be used as a reference standard in the determination of nitroxinil in veterinary active pharmaceutical ingredient manufacturing and bovine kidney using reversed-phase high-performance liquid chromatography (RP-HPLC) and liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Specifications

Synonyms

Nitroxinilo | Dovenix | Nitroxinil [INN:BAN] | 4-Hydroxy-3-iodo-5-nitrobenzonitrile | 4-Hydroxy-3-iodo-5-nitro-benzonitrile | Nitroxynil | NITROXINIL [MART.] | BENZONITRILE, 4-HYDROXY-3-IODO-5-NITRO- | 4-cyano-2-iodo-6-nitrophenol | NITROXYNIL [MI] | Trodax [veterynary] (TN) | Nitroxinil (INN) | Nitroxinil [INN] | Nitroxinilo [INN-Spanish Show more

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

504752674

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752674

Canonical Smiles

C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N

IUPAC Name

4-hydroxy-3-iodo-5-nitrobenzonitrile

InChIKey

SGKGVABHDAQAJO-UHFFFAOYSA-N

INCHI

1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

Isomeric SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N

Molecular Weight

290.01

Reaxy-Rn

2213717

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213717&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes O-iodophenols Nitroaromatic compounds Benzonitriles Iodobenzenes Aryl iodides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzonitrile - 2-halophenol - 2-iodophenol - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon 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

Chemical and Physical Properties

• Molecular Weight: 290.010 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 289.919 Da
• Monoisotopic Mass: 289.919 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 256.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1689-89-0, the molecular formula is C7H3IN2O3, and the molecular weight is 290.01 g/mol. InChIKey SGKGVABHDAQAJO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.