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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine , CAS No.327093-42-5
Synonyms
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | MERCK-544 | Merck 544 | 11ss-HSD1 inhibitor 544 | 3-(Adamantan-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | Compound 544 | Oprea1_175789 | DTXSID40394475 | HMS3745K09 | B
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Why this grade 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
3-(1-adamantyl)-6, 7, 8, 9-tetrahydro-5H-[1, 2, 4]triazolo[4, 3-a]azepine | MERCK-544 | Merck 544 | 11ss-HSD1 inhibitor 544 | 3-(Adamantan-1-yl)-6, 7, 8, 9-tetrahydro-5H-[1, 2, 4]triazolo[4, 3-a]azepine | Compound 544 | Oprea1_175789 | DTXSID40394475 | HMS3745K09 | B
Product Properties Names and Identifiers Canonical Smiles C1CCC2=NN=C(N2CC1)C34CC5CC(C3)CC(C5)C4 IUPAC Name 3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine InChIKey VFTQRHWULYJKCI-UHFFFAOYSA-N INCHI 1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2 Isomeric SMILES C1CCC2=NN=C(N2CC1)C34CC5CC(C3)CC(C5)C4 PubChem CID 3630776 Molecular Weight 271.4
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 Azepines Subclass Not available Intermediate Tree Nodes Not available Direct Parent Azepines Alternative Parents Triazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Azepine - Heteroaromatic compound - 1,2,4-triazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. 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 271.400 g/mol XLogP3 3.400 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 1 Exact Mass 271.205 Da Monoisotopic Mass 271.205 Da Topological Polar Surface Area 30.700 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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