949902-88-9

Basic information

• Product Name: (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester
• Synonyms: (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester
• CAS NO: 949902-88-9
• Molecular Weight: 265.353
• Mol File: 949902-88-9.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 388.8±31.0 °C(Predicted)
• Density: 1.078±0.06 g/cm3(Predicted)
• CAS DataBase Reference: (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester(949902-88-9)
• EPA Substance Registry System: (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester(949902-88-9)

Safety Data

• Hazardous Substances Data: 949902-88-9(Hazardous Substances Data)

Usage

General Description

(2-hydroxyethyl)phenethylcarbamic acid t-butyl ester is a chemical compound that belongs to the class of esters. It is formed by the reaction between (2-hydroxyethyl)phenethylcarbamic acid and t-butanol. (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester is commonly used as a reactive intermediate in the synthesis of various pharmaceuticals and agrochemicals. As a t-butyl ester, it has a structure that includes a t-butyl group, which provides stability to the molecule. (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester may also have potential applications in the field of organic synthesis and medicinal chemistry due to its unique structure and reactivity. However, it is important to note that (2-hydroxyethyl)phenethylcarbamic acid t-butyl ester may have specific hazards associated with its handling and use, and proper safety precautions should be followed when working with this compound.

Upstream product

• 34619-03-9 tert-butyldicarbonate 
• 2842-37-7 2-(phenethylamino)ethanol 
• 103-63-9 1-phenyl-2-bromoethane 
• 54608-35-4 N-phenethylglycine ethyl ester 
• 193818-10-9 (t-butoxycarbonylphenethylamino)acetic acid ethyl ester 
• 122-78-1 phenylacetaldehyde 
• 24424-99-5 di-tert-butyl dicarbonate 

Downstream Products

• 1018909-36-8 C₁₅H₂₂N₄O₂ 
• 182921-00-2 (2-oxoethyl)phenethylcarbamic acid t-butyl ester 
• 145549-11-7 tert-butyl (R)-3-phenylpyrrolidine-1-carboxylate 

Relevant articles and documents

Discovery of Axelopran (TD-1211): A Peripherally Restricted μ-Opioid Receptor Antagonist

The effects of opioids in the central nervous system (CNS) provide significant benefit in the treatment of pain but can also lead to physical dependence and addiction, which has contributed to a growing opioid epidemic in the United States. Gastrointestinal dysfunction is an additional serious consequence of opioid use, and this can be treated with a localized drug distribution of a non-CNS penetrant, peripherally restricted opioid receptor antagonist. Herein, we describe the application of Theravance's multivalent approach to drug discovery coupled with a physicochemical property design strategy by which the N-substituted-endo-3-(8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl carboxamide series of μ-opioid receptor antagonists was optimized to afford the orally absorbed, non-CNS penetrant, Phase 3 ready clinical compound axelopran (TD-1211) 19i as a potential treatment for opioid-induced constipation.

The discovery of new human coagulation factor XIa (FXIa) inhibitors by synthesis, biological evaluation, and structure-based modeling

Factor XIa (FXIa) is an enzyme that is activated during the earliest stage of initiation of the intrinsic pathway of the blood coagulation mechanism. In this study, we attempted to discover a new FXIa inhibitor based on structure-based molecular modeling. We found that compound 16 exhibits satisfactory predicted properties while maintaining important binding interactions with FX1a.

Discovery of highly potent and selective inhibitors of neuronal nitric oxide synthase by fragment hopping

Selective inhibition of neuronal nitric oxide synthase (nNOS) has been shown to prevent brain injury and is important for the treatment of various neurodegenerative disorders. This study shows that not only greater inhibitory potency and isozyme selectivity but more druglike properties can be achieved by fragment hopping. On the basis of the structure of lead molecule 6, fragment hopping effectively extracted the minimal pharmacophoric elements in the active site of nNOS for ligand hydrophobic and steric interactions and generated appropriate lipophilic fragments for lead optimization. More potent and selective inhibitors with better druglike properties were obtained within the design of 20 derivatives (compounds 7-26). Our structure - based inhibitor design for nNOS and SAR analysis reveal the robustness and efficiency of fragment hopping in lead discovery and structural optimization, which implicates a broad application of this approach to many other therapeutic targets for which known druglike small-molecule modulators are still limited.