3039-97-2

Basic information

• Product Name: [R-(R*,S*)]-3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride
• Synonyms: [R-(R*,S*)]-3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride;[R-(R*S*)]-3,7-Dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-1,3-dimethyl-1H-purin-2,6-dionmonohydrochlorid;(R-(R*,S*))-3,7-Dihydro-7-(2-((2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride;1-Phenyl-2-(7-theophyllino-aethyl-amino)-propanol-(1)-hydrochlorid;1-Phenyl-2-(7-theophyllino-aethyl-amino)-propanol-(1)-hydrochlorid [german];7-(2-(beta-Hydroxy-alpha-methylphenethylamino)ethyl)theophylline hydrochloride;Cafedrin hydrochlorid;Cafedrine HCl
• CAS NO: 3039-97-2
• Molecular Formula: C18H24ClN5O3
• Molecular Weight: 393.86786
• EINECS: 221-243-0
• Mol File: 3039-97-2.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 591.6°Cat760mmHg
• Flash Point: 311.6°C
• Appearance: /
• Density: g/cm³
• Vapor Pressure: 7.64E-15mmHg at 25°C
• CAS DataBase Reference: [R-(R*,S*)]-3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride(CAS DataBase Reference)
• NIST Chemistry Reference: [R-(R*,S*)]-3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride(3039-97-2)
• EPA Substance Registry System: [R-(R*,S*)]-3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-1H-purine-2,6-dione monohydrochloride(3039-97-2)

Safety Data

• Hazardous Substances Data: 3039-97-2(Hazardous Substances Data)

Usage

InChI:InChI=1/C18H23N5O3.ClH/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2;/h4-8,11-12,15,19,24H,9-10H2,1-3H3;1H/t12-,15-;/m0./s1

Upstream product

• 23146-05-6 7-(2-bromoethyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dione 

Relevant articles and documents

Synthesis, structure and mass spectroscopic analysis of the circulatory analeptic cafedrine

The synthesis of [R-(R ,S )-7-(2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]-ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (Cafedrine) and its stereoisomers is reported. By means of 1H- and 13C-nmr spectroscopy the relative configuration of the two asymmetric centres is ascertained and the absolute configuration is discussed. The EI-mass spectrometric fragmentation of cafedrine has been elucidated.