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GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. 10mM in DMSO Synonyms
Metronidazole benzoate|13182-89-3|Benzoyl metronidazole|Benzoylmetronidazole|2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate|Benzoylmetronildazole|Klion suspension|Flagyl S|2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate|UNII-A355C835XC|2-Methyl-5-nit
Shipped In
Dry ice packs + Cold packs
Specifications Synonyms
Metronidazole benzoate | 13182-89-3 | Benzoyl metronidazole | Benzoylmetronidazole | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate | Benzoylmetronildazole | Klion suspension | Flagyl S | 2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate | UNII-A355C835XC | 2-Methyl-5-nit
Specifications & Purity
Moligand™, 10mM in DMSO
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers 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=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
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Advanced Data Taxonomic Classification 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) 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
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