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· · COA & SDS available for every product · Same-day shipping on in-stock items 2,5-Diazabicyclo[2.2.2]octane-2-carboxylic acid tert-butyl ester - ≥98% , CAS No.858671-91-7
Synonyms
TERT-BUTYL 2,5-DIAZABICYCLO[2.2.2]OCTANE-2-CARBOXYLATE | AB55804 | MFCD09997870 | RBLOMFQUEUBEBG-UHFFFAOYSA-N | SY099194 | 2,5-Diazabicyclo[2.2.2]octane-2-carboxylic acid, 1,1-dimethylethyl ester | SY042271 | AS-53896 | MFCD09997871 | SB32128 | FT-0760684
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal 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
TERT-BUTYL 2, 5-DIAZABICYCLO[2.2.2]OCTANE-2-CARBOXYLATE | AB55804 | MFCD09997870 | RBLOMFQUEUBEBG-UHFFFAOYSA-N | SY099194 | 2, 5-Diazabicyclo[2.2.2]octane-2-carboxylic acid, 1, 1-dimethylethyl ester | SY042271 | AS-53896 | MFCD09997871 | SB32128 | FT-0760684
Specifications & Purity
≥98%
Names and Identifiers Canonical Smiles CC(C)(C)OC(=O)N1CC2CCC1CN2 IUPAC Name tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate InChIKey RBLOMFQUEUBEBG-UHFFFAOYSA-N INCHI 1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8/h8-9,12H,4-7H2,1-3H3 Isomeric SMILES CC(C)(C)OC(=O)N1CC2CCC1CN2 Molecular Weight 212.3 Reaxy-Rn 11246843 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11246843&ln=
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 Diazinanes Subclass Piperazines Intermediate Tree Nodes Piperazine carboxylic acids and derivatives Direct Parent Piperazine carboxylic acids Alternative Parents Piperidinecarboxylic acids Carbamate esters Tertiary amines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aliphatic heteropolycyclic compounds Substituents Piperazine-1-carboxylic acid - Piperidinecarboxylic acid - Piperidine - Carbamic acid ester - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid groups. 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 Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 212.290 g/mol XLogP3 1.100 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 2 Exact Mass 212.152 Da Monoisotopic Mass 212.152 Da Topological Polar Surface Area 41.600 Ų Heavy Atom Count 15 Formal Charge 0 Complexity 260.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 2 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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