Benzoylmetronildazole - Moligand™,≥99% , CAS No.13182-89-3

CAS: 13182-89-3 Cat. No.: B302380 Molecular Weight: 275.26 EC Number: 236-131-7

GRADE & PURITY Moligand™, ≥99%

Synonyms

Benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester | 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate | Metronidazoli benzoas | Oprea1_489419 | 2-Chloro-6-methoxyepidine | AC-33577 | DTXCID0079712 | SMR000217345 | AB06961 | METRONIDAZOLE BEN

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Metronidazole Benzoate, derives from a metronidazole and a benzoic acid, has a role as an antibacterial, antimicrobial, antiparasitic, and antitrichomonal agent.

Specifications

Synonyms

Benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester | 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate | Metronidazoli benzoas | Oprea1_489419 | 2-Chloro-6-methoxyepidine | AC-33577 | DTXCID0079712 | SMR000217345 | AB06961 | METRONIDAZOLE BEN

Specifications & Purity

Moligand™, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755658
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755658
• Canonical Smiles: CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]
• IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate
• InChIKey: CUUCCLJJOWSASK-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
• Isomeric SMILES: CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]
• Molecular Weight: 275.26
• Reaxy-Rn: 621902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=621902&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 1,2,5-trisubstituted imidazoles Benzoyl derivatives Nitroaromatic compounds Nitroimidazoles N-substituted imidazoles Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Benzoyl - Nitroimidazole - Trisubstituted imidazole - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: benzoate ester

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)

HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

Discover Target: MBNL1

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Giardia (1682 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 99-102°C
• Molecular Weight: 275.260 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 275.091 Da
• Monoisotopic Mass: 275.091 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 352.000
• 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