Description

3-Ethynylbicyclo[1.1.1]pentane-1-carboxylic acid is a highly functionalized, strained bicyclic building block of significant interest in modern organic and medicinal chemistry. Its unique structure, featuring a rigid [1.1.1]propellane core with both a carboxylic acid and an ethynyl group, makes it a valuable precursor for synthesizing complex three-dimensional molecular architectures. This compound is primarily utilized by research chemists and process development scientists in the pharmaceutical and agrochemical industries for applications such as fragment-based drug discovery, bioisostere development, and the creation of novel chemical space.

Application

• Pharmaceutical Research & Development: A key synthon for creating bioisosteres, particularly as a rigid, three-dimensional replacement for aromatic rings or tert-butyl groups to improve drug-like properties such as solubility and metabolic stability.
• Fragment-Based Drug Discovery (FBDD): Serves as a valuable "3D fragment" in screening libraries to identify novel protein-binding motifs due to its unique shape and vectorial presentation of functional groups.
• Agrochemical Synthesis: Used in the research and development of novel active ingredients with potentially new modes of action, leveraging its strained ring system.
• Materials Science & Polymer Chemistry: Acts as a monomer or cross-linking agent for creating polymers with tailored mechanical properties, utilizing the reactivity of both the acid and alkyne functionalities.
• Chemical Biology & Probe Development: Employed in the synthesis of molecular probes and tags, where the alkyne group can be used for bioorthogonal conjugation via click chemistry (e.g., CuAAC, SPAAC).
• Academic Research: Fundamental studies in organic synthesis to explore new reactions and methodologies involving highly strained hydrocarbon systems.

Basic Information

Product Name	3-Ethynylbicyclo[1.1.1]pentane-1-carboxylic Acid
CAS No.	2091699-63-5
Molecular Formula	C8H8O2
Molecular Weight	136.15 g/mol
Synonyms	3-Ethynylbicyclo[1.1.1]pentane-1-carboxylic acid; 3-Ethynyl-1-bicyclo[1.1.1]pentanecarboxylic acid; 1-Carboxy-3-ethynylbicyclo[1.1.1]pentane; 3-Ethynyltricyclo[1.1.1.01,3]pentane-1-carboxylic acid; Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-ethynyl-; [1.1.1]Propellane-1-carboxylic acid, 3-ethynyl- derivative
EINECS	Contact for details

Quality Control

Our products undergo rigorous quality testing to ensure compliance with industry standards. We provide comprehensive analytical data to support research and development activities. Certificates of Analysis (COA) detailing purity, identity, and impurity profiles are available for every batch upon request. Our quality systems are designed to meet the stringent requirements of advanced chemical research and pre-clinical development.

Storage

Preserve in a tightly closed container, protected from light. Store in a cool, dry, and well-ventilated place at a controlled room temperature (15-25°C). Due to its hygroscopic nature, the container must be kept tightly sealed under an inert atmosphere (e.g., nitrogen or argon) after opening to prevent moisture absorption and potential degradation.

Specification

Item	Specification
Appearance	White to off-white solid
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 95%
Water Content (KF)	≤ 1.0%
Residue on Ignition	≤ 0.1%

Note: Specifications can be tailored. Please contact us for the detailed technical data sheet of a specific grade.