Description

tert-Butyl 3-Isothiocyanatopropionate is a versatile bifunctional building block that combines an isothiocyanate group with a protected carboxylic acid ester. This compound is essential for the synthesis of complex molecules, particularly in pharmaceutical research and development, where it serves as a key precursor for heterocyclic compounds and targeted conjugates. It is primarily utilized by R&D chemists and process development scientists in the pharmaceutical, agrochemical, and specialty chemical industries seeking to introduce thiourea or thiazolidinone motifs into their molecular architectures.

Application

• Pharmaceutical Intermediate: A critical precursor in the synthesis of active pharmaceutical ingredients (APIs) containing thiourea or heterocyclic cores, such as thiazolidinones.
• Agrochemical Synthesis: Used in the research and development of novel herbicides, fungicides, and insecticides that require the isothiocyanate functional group for bioactivity.
• Peptide Mimetics & Conjugates: Enables the modification of peptides and biomolecules through reaction with amine groups, creating stable thiourea linkages for drug delivery systems.
• Material Science Research: Serves as a monomer or cross-linking agent in the development of specialized polymers with unique thermal or chemical properties.
• Chemical Biology Probes: Utilized to create affinity probes or labeling reagents for studying protein interactions and enzyme activity.
• Custom Synthesis & Contract Manufacturing: A valuable starting material for custom synthesis houses and CDMOs (Contract Development and Manufacturing Organizations) serving the life sciences sector.

Basic Information

Product Name	tert-Butyl 3-Isothiocyanatopropionate
CAS No.	172422-02-5
Molecular Formula	C8H13NO2S
Molecular Weight	187.26 g/mol
Synonyms	3-Isothiocyanatopropionic Acid tert-Butyl Ester; tert-Butyl β-Isothiocyanatopropionate; Propanoic Acid, 3-Isothiocyanato-, 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 3-Isothiocyanatopropanoate; NSC 405124; BOC-ON Equivalent (in specific contexts); tert-Butyl Ester of 3-Isothiocyanatopropionic Acid
EINECS	Contact for details

Quality Control

Our tert-Butyl 3-Isothiocyanatopropionate is manufactured under strict quality management systems. Every batch undergoes comprehensive analytical testing, including HPLC, GC, NMR, and IR spectroscopy, to ensure identity, purity, and consistency. A Certificate of Analysis (COA) detailing all specifications is provided with each shipment. We support cGMP compliance for pharmaceutical applications and can tailor purity grades to meet specific project requirements.

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). The compound is moisture-sensitive; keep the container tightly sealed under an inert atmosphere (e.g., nitrogen or argon) for long-term storage to maintain stability.

Specification

Item	Specification
Appearance	Colorless to pale yellow liquid
Identification (IR)	Conforms to structure
Purity (HPLC)	≥ 97.0%
Water Content (KF)	≤ 0.5%
Residual Solvents (GC)	Meets ICH guidelines

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