172348-74-2

Basic information

• Product Name: N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE
• Synonyms: N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE;tert-butyl N-[(4-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• CAS NO: 172348-74-2
• Molecular Formula: C₁₈H₂₄N₂O₄
• Molecular Weight: 332.39
• Product Categories: pharmacetical
• Mol File: 172348-74-2.mol

Chemical Properties

• Boiling Point: 434.6°C at 760 mmHg
• Flash Point: 216.7°C
• Appearance: /
• Density: 1.13g/cm³
• Vapor Pressure: 9.32E-08mmHg at 25°C
• Refractive Index: 1.524
• CAS DataBase Reference: N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE(172348-74-2)
• EPA Substance Registry System: N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE(172348-74-2)

Safety Data

• Hazardous Substances Data: 172348-74-2(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE is used as a building block for the synthesis of various drugs and compounds, leveraging its stability and reactivity to produce a wide range of pharmaceutical products with diverse therapeutic applications.
Used in Organic Synthesis:
In the realm of organic synthesis, N,N-DI-BOC-4-AMINOMETHYL BENZONITRILE is employed as a key intermediate, facilitating the creation of complex organic molecules through its ability to participate in multiple chemical reactions, thus contributing to the development of new chemical entities with potential applications in various fields.

InChI:InChI=1/C18H24N2O4/c1-17(2,3)23-15(21)20(16(22)24-18(4,5)6)12-14-9-7-13(11-19)8-10-14/h7-10H,12H2,1-6H3

Upstream product

• 51779-32-9 iminodicarboxylic acid di-tert-butyl ester 
• 17201-43-3 4-cyanobenzyl bromide 
• 42872-73-1 4-methyl-2-bromobenzonitrile 
• 104-85-8 para-methylbenzonitrile 

Downstream Products

• 217313-83-2 (Z)-4-((di-tert-butoxycarbonylamino)methyl)-N'-hydroxybenzimidamide 
• 852241-13-5 N-[(4-cyanophenyl)methyl]-N'-isoquinolin-5-ylurea hydrochloride 
• 302341-52-2 C₁₈H₂₆N₂O₄S 
• 15996-76-6 4-cyanobenzylamine hydrochloride 
• 172348-75-3 [(4-aminomethyl-phenyl)-imino-methyl]-carbamic acid benzyl ester dihydrochloride 
• 217313-86-5 tert-butyl((4-((((benzyloxy)carbonyl)amino)(imino)methyl) benzyl)(tert-butoxycarbonyl)amino)methanoate 
• 162694-63-5 melagatran 
• 162696-14-2 benzyl ((4-(((tert-butoxycarbonyl)amino)methyl)phenyl)(imino)methyl)carbamate 

Relevant articles and documents

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Enhancement of hydrophobic interactions and hydrogen bond strength by cooperativity: Synthesis, modeling, and molecular dynamics simulations of a congeneric series of thrombin inhibitors

Accurately predicting the binding affinity of ligands to their receptors by computational methods is one of the major challenges in structure-based drug design. One of the potentially significant errors in these predictions is the common assumption that the ligand binding affinity contributions of noncovalent interactions are additive. Herein we present data obtained from two separate series of thrombin inhibitors containing hydrophobic side chains of increasing size that bind in the S3 pocket and with, or without, an adjacent amine that engages in a hydrogen bond with Gly 216. The first series of inhibitors has a m-chlorobenzyl moiety binding in the S1 pocket, and the second has a benzamidine moiety. When the adjacent hydrogen bond is present, the enhanced binding affinity per ?2 of hydrophobic contact surface in the S3 pocket improves by 75% and 59%, respectively, over the inhibitors lacking this hydrogen bond. This improvement of the binding affinity per ?2 demonstrates cooperativity between the hydrophobic interaction and the hydrogen bond.

Novel pyrazolopyrimidines as cyclin dependent kinase inhibitors

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PYRAZOLOPYRIMIDINES AS CYCLIN-DEPENDENT KINASE INHIBITORS

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Noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at P1

A series of noncovalent tripeptidic thrombin inhibitors incorporating amidrazone, amine and amidine functions at P1 was investigated. While the amidrazone and the amine series displayed limited oral absorption, the amidine series demonstrated generally good oral absorption and strong antithrombotic activity; the single-digit picomolar Ki achieved from this series is among the best yet reported. The present work highlights the benzamidine compound 11f (LB30812) that exhibits excellent overall profiles of potency, oral absorption and antithrombotic efficacy.

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Large scale preparation of protected 4-aminomethylbenzamidine. Application to the synthesis of the thrombin inhibitor, melagatran

To allow the preparation of melagatran on a multigram scale, we have investigated several approaches for the synthesis of the key intermediate 4- aminomethylbenzamidine. The only industrially suitable pathway relies on the preparation of an N-hydroxyimino