444620-69-3

Basic information

• Product Name: tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate;4-(5-isoquinolinyl)-1-Piperazinecarboxylic acid 1,1-dimethylethyl ester;4-(Isoquinolin-5-yl)piperazine-1-carboxylic acid tert-butyl ester;tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate（WS201580）
• CAS NO: 444620-69-3
• Molecular Formula: C₁₈H₂₃N₃O₂
• Molecular Weight: 313.399
• Mol File: 444620-69-3.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 476.2 °C at 760 mmHg
• Flash Point: 241.8 °C
• Appearance: /
• Density: 1.172 g/cm³
• Refractive Index: 1.594
• Storage Temp.: 2-8°C
• CAS DataBase Reference: tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate(CAS DataBase Reference)
• NIST Chemistry Reference: tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate(444620-69-3)
• EPA Substance Registry System: tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate(444620-69-3)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 444620-69-3(Hazardous Substances Data)

Usage

General Description

Tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate is a chemical compound belonging to the organic class of molecules known as heterocyclic aromatic compounds, given the presence of a ring structure that includes both carbon and a different element, in this case, nitrogen. As a derivative of isoquinoline, it features a pyridine ring fused to a benzene ring. The compound also consists of a piperazine ring, which contains two nitrogen atoms, affixed to a carboxylate functional group. Tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate is likely synthetic and used primarily in scientific research, although specific properties such as color, boiling point, melting point, and density would need to be identified experimentally.

InChI:InChI=1/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-8,13H,9-12H2,1-3H3

Upstream product

• 105685-17-4 5-(piperazin-1-yl)isoquinoline hydrochloride 
• 24424-99-5 di-tert-butyl dicarbonate 
• 34784-04-8 5-bromoisoquinoline 
• 57260-71-6 1-t-Butoxycarbonylpiperazine 
• 119-65-3 isoquinoline 
• 209733-17-5 5-(piperazin-1-yl)isoquinoline hydrochloride 

Relevant articles and documents

Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212)

Factor XIa (FXIa) is a blood coagulation enzyme that is involved in the amplification of thrombin generation. Mounting evidence suggests that direct inhibition of FXIa can block pathologic thrombus formation while preserving normal hemostasis. Preclinical studies using a variety of approaches to reduce FXIa activity, including direct inhibitors of FXIa, have demonstrated good antithrombotic efficacy without increasing bleeding. On the basis of this potential, we targeted our efforts at identifying potent inhibitors of FXIa with a focus on discovering an acute antithrombotic agent for use in a hospital setting. Herein we describe the discovery of a potent FXIa clinical candidate, 55 (FXIa Ki = 0.7 nM), with excellent preclinical efficacy in thrombosis models and aqueous solubility suitable for intravenous administration. BMS-962212 is a reversible, direct, and highly selective small molecule inhibitor of FXIa.

Privileged structure-based ligands for melanocortin receptors - Tetrahydroquinolines, indoles, and aminotetralines

Substitution of the aryl sulfonamide moiety contained in MC4 agonist 1 with bicyclic heterocycles and aminotetralines produced compounds with MC4 activity. The heterocycles represent alternative privileged structures to that contained in 1. Compounds in which the polar group of the privileged structure was displayed in an endocyclic fashion were not as active as the parent agonist 1, while those with an exocyclic polar group afforded activity competitive with 1.

Substituted tetrahydroisoquinolines and uses thereof

The invention provides compounds of the formula: and pharmaceutically acceptable salts or prodrugs thereof, wherein, n, X, Y, R1, R2, R3, R4 and R5 are as defined herein. The invention also provides methods for preparing, compositions comprising, and methods for using compounds of formula I.