90945-06-5

Basic information

• Product Name: [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE
• Synonyms: [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE;AKOS BC-1953;CHEMBRDG-BB 9070895;3-(4-CHLOROPHENOXY)-N-METHYL-1-PROPANAMINE;UKRORGSYN-BB BBV-208204;3-(4-chlorophenoxy)-N-methyl-1-propanamine(SALTDATA: FREE);3-(4-chlorophenoxy)-N-Methylpropan-1-aMine
• CAS NO: 90945-06-5
• Molecular Formula: C₁₀H₁₄ClNO
• Molecular Weight: 199.68
• Mol File: 90945-06-5.mol

Chemical Properties

• Boiling Point: 296.4°C at 760 mmHg
• Flash Point: 133°C
• Appearance: /
• Density: 1.086g/cm³
• Vapor Pressure: 0.00144mmHg at 25°C
• Refractive Index: 1.514
• PKA: 10.27±0.10(Predicted)
• CAS DataBase Reference: [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE(CAS DataBase Reference)
• NIST Chemistry Reference: [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE(90945-06-5)
• EPA Substance Registry System: [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE(90945-06-5)

Safety Data

• Hazard Codes: Xi,Xn
• Statements: 22-36
• Safety Statements: 26
• HazardClass: IRRITANT
• Hazardous Substances Data: 90945-06-5(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
[3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE is used as a building block for the synthesis of various pharmaceuticals, contributing to the development of new drugs with specific properties and potential therapeutic applications.
Used in Agrochemical Industry:
In the agrochemical industry, [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE is used as a component in the creation of agrochemicals, potentially enhancing the effectiveness of pesticides, herbicides, and other agricultural products.
Used in Chemical Research and Synthesis:
[3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE serves as a reagent in chemical research and synthesis, facilitating the development of new chemical compounds with tailored properties for specific applications.

InChI:InChI=1/C10H14ClNO/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6,12H,2,7-8H2,1H3

Upstream product

• 27983-04-6 1-(3-bromopropoxy)-4-chlorobenzene 
• 74-89-5 methylamine 

Downstream Products

• 361395-20-2 4,5,6,7-Tetrahydro-1H-benzimidazole-5-carboxylic acid [3-(4-chlorophenoxy)-propyl]methylamide, hydrochloride 
• 148827-60-5 N-[3-(4-chlorophenoxy)propyl]-N-methyl-formamide dimethyl acetal 
• 58929-58-1 [3-(4-Chloro-phenoxy)-propyl]-{2-[2-(2-{[3-(4-chloro-phenoxy)-propyl]-methyl-amino}-ethoxy)-ethoxy]-ethyl}-methyl-amine 

Relevant articles and documents

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Lanosterol 14α-demethylase (CYP51) is an important target for antifungal drugs. An improved three-dimensional model of CYP51 from Candida albicans (CACYP51) was constructed by ligand-supported homology modeling and molecular dynamics simulations. The accuracy of the constructed model was evaluated by its performance in a small-scale virtual screen. The results show that known CYP51 inhibitors were efficiently discriminated by the model, and it performed better than our previous CACYP51 model. The active site of CACYP51 was characterized by multiple copy simultaneous search (MCSS) calculations. On the basis of the MCSS results, a series of novel azoles were designed and synthesized, and they showed good in vitro antifungal activity with a broad spectrum. The MIC80 value of four of these compounds against C. albicans is 0.001 μgmL-1, indicating that they are promising leads for the discovery of novel antifungal agents.

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