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· · COA & SDS available for every product · Same-day shipping on in-stock items Ro4491533 - Moligand™ , Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor, CAS No.579482-31-8, Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor
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. Synonyms
BDBM50332963 | 4-(3-(2,6-dimethylpyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one | 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one | HF59BT62UG | 4-(3-(2,6-dimeth
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
BDBM50332963 | 4-(3-(2,6-dimethylpyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one | 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one | HF59BT62UG | 4-(3-(2,6-dimeth
Specifications & Purity
Moligand™
Action Type
ALLOSTERIC MODULATOR
Mechanism of action
Allosteric modulator of mGlu 2 receptor;Allosteric modulator of mGlu 3 receptor
Names and Identifiers Canonical Smiles O=C1CC(=Nc2c(N1)cc(c(c2)C)C(F)(F)F)c1cccc(c1)c1cc(C)nc(c1)C IUPAC Name 4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one InChIKey LYTVXCQQTLUEQR-UHFFFAOYSA-N INCHI 1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,(H,30,31) Isomeric SMILES CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC(=C4)C)C PubChem CID 11158623
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Pyridines and derivatives Subclass Phenylpyridines Intermediate Tree Nodes Not available Direct Parent Phenylpyridines Alternative Parents Benzodiazepines Methylpyridines 1,4-diazepines Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Molecular Framework Aromatic heteropolycyclic compounds Substituents 4-phenylpyridine - Benzodiazepine - Para-diazepine - Methylpyridine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Ketimine - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Alkyl halide - Alkyl fluoride - Imine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 423.400 g/mol XLogP3 5.000 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 2 Exact Mass 423.156 Da Monoisotopic Mass 423.156 Da Topological Polar Surface Area 54.400 Ų Heavy Atom Count 31 Formal Charge 0 Complexity 684.000 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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