82004-90-8

Basic information

• Product Name: 1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI)
• Synonyms: 1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI);1-(3,4-dihydroxyphenyl)-2-(n-propylamino)propane
• CAS NO: 82004-90-8
• Molecular Formula: C₁₂H₁₉NO₂
• Molecular Weight: 209.28476
• Product Categories: ALCOHOL
• Mol File: 82004-90-8.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 358.7°C at 760 mmHg
• Flash Point: 129.4°C
• Appearance: /
• Density: 1.076g/cm³
• Vapor Pressure: 1.21E-05mmHg at 25°C
• Refractive Index: 1.547
• CAS DataBase Reference: 1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: 1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI)(82004-90-8)
• EPA Substance Registry System: 1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI)(82004-90-8)

Safety Data

• Hazardous Substances Data: 82004-90-8(Hazardous Substances Data)

Usage

General Description

1,2-Benzenediol, 4-[2-(propylamino)propyl]- (9CI) is a chemical compound that consists of a benzene ring with two hydroxyl groups and a side chain that contains a propylamino group. It is also known as 1,2-dihydroxy-4-[2-(propylamino)propyl]benzene and is classified as a catecholamine derivative. This chemical compound has potential applications in the field of pharmaceuticals and may exhibit pharmacological activities such as antioxidant, anti-inflammatory, and neuroprotective properties. Its specific structure and functional groups make it a versatile compound that can be further modified and utilized in various research and industrial applications.

InChI:InChI=1/C12H19NO2/c1-3-6-13-9(2)7-10-4-5-11(14)12(15)8-10/h4-5,8-9,13-15H,3,6-7H2,1-2H3

Upstream product

• 33236-63-4 [2-(3,4-Dimethoxy-phenyl)-1-methyl-ethyl]-propyl-amine 

Relevant articles and documents

Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: In silico predictions and experimental validation

A series of 3,4-methylenedioxy-N-alkylamphetamines (MDAAs) were automatically docked and subjected to molecular dynamics (MD) simulations in a cytochrome P450 2D6 (CYP2D6) protein model. The predicted substrate binding orientations, sites of oxidation, and relative reactivities were compared to the experimental data of wild-type and Phe120Ala mutant CYP2D6. Automated docking results were not sufficient to accurately rationalize experimental binding orientations of 3,4-methylenedioxy-N-methylamphetamine (MDMA) in the two enzymes as measured with spin lattice relaxation NMR. Nevertheless, the docking results could be used as starting structures for MD simulations. Predicted binding orientations of MDMA and sites of oxidation of the MDAAs derived from MD simulations matched well with the experimental data. It appeared the experimental results were best described in MD simulations considering the nitrogen atoms of the MDAAs in neutral form. Differences in regioselectivity and stereoselectivity in the oxidative metabolism of the MDAAs by the Phe120Ala mutant CYP2D6 were correctly predicted, and the effects of the Phe120Ala mutation could be rationalized as well.