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1-Azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate , CAS No.3041533

1-Azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate , CAS No.3041533

Name: 1-Azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate , CAS No.3041533
Brand: Aladdin Scientific
SKU: A951410
Availability: InStock

CAS: 3041533 Cat. No.: A951410 Molecular Weight: 349.500

COA

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1-Azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate - CAS No(3041533) by Aladdin Scientific

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AVAILABLE TO ORDER

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

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

Storage

Room temperature

Names and Identifiers

Canonical Smiles	C1CN2CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O
IUPAC Name	1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
InChIKey	GYDFTKNRHZMENP-UHFFFAOYSA-N
INCHI	1S/C17H19NO3S2/c19-16(21-13-11-18-7-5-12(13)6-8-18)17(20,14-3-1-9-22-14)15-4-2-10-23-15/h1-4,9-10,12-13,20H,5-8,11H2
Molecular Weight	349.500

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.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinuclidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinuclidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Quinuclidines
Alternative Parents	Piperidines Thiophenes Tertiary alcohols Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Quinuclidine - Piperidine - Heteroaromatic compound - Tertiary alcohol - Thiophene - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
External Descriptors	Not available
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	349.500 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	349.081 Da
Monoisotopic Mass	349.081 Da
Topological Polar Surface Area	106.000 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	437.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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