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
• Article Data: 2

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

General Description

[3-(4-chloro-phenoxy)-propyl]-methyl-amine is a chemical compound with the molecular formula C10H14ClNO. It is a derivative of methylamine with a 4-chloro-phenoxy group attached to a propyl chain. [3-(4-CHLORO-PHENOXY)-PROPYL]-METHYL-AMINE is commonly used as a building block in the synthesis of various pharmaceuticals, agrochemicals, and other organic compounds. It can also be used as a reagent in chemical research and synthesis. The 4-chloro-phenoxy group can have various effects on the compound's properties and potential uses, making it a versatile building block for the creation of new chemical compounds with specific properties.

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

• 148827-60-5 N-[3-(4-chlorophenoxy)propyl]-N-methyl-formamide dimethyl acetal 
• 361395-20-2 4,5,6,7-Tetrahydro-1H-benzimidazole-5-carboxylic acid [3-(4-chlorophenoxy)-propyl]methylamide, hydrochloride 
• 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

Improved model of lanosterol 14α-demethylase by ligand-supported homology modeling: Validation by virtual screening and azole optimization

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.