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Fenethylline hydrochloride

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Name

Fenethylline hydrochloride

EINECS 217-580-8
CAS No. 1892-80-4 Density 1.26g/cm3
PSA 73.85000 LogP 1.84740
Solubility N/A Melting Point 227-229°; mp 237-239°
Formula C18H23 N5 O2 . Cl H Boiling Point 563.8°Cat760mmHg
Molecular Weight 377.874 Flash Point 294.8°C
Transport Information N/A Appearance N/A
Safety Poison by ingestion, subcutaneous, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx and HCl. See also THEOPHYLLINE and other theophylline entries. A stimulant. Risk Codes N/A
Molecular Structure Molecular Structure of 1892-80-4 (fenetylline hydrochloride) Hazard Symbols N/A
Synonyms

1H-Purine-2,6-dione,3,7-dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl]-,monohydrochloride (9CI);Theophylline, 7-[2-[(a-methylphenethyl)amino]ethyl]-, monohydrochloride(8CI);7-[2-(1-Methyl-2-phenylethylamino)ethyl]theophylline hydrochloride;7-[2-[(a-Methylphenethyl)amino]ethyl]theophyllinehydrochloride;Amfetyline hydrochloride;Biocapton;Captagon hydrochloride;Fenethylline hydrochloride;H 814;NSC 169872;

 

Fenethylline hydrochloride Specification

Fenethylline hydrochloride is a medicine with the CAS NO.1892-80-4, and its synonyms are1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((1-methyl-2-phenylethyl)amino)ethyl)-, monohydrochloride; 7-(2-((alpha-Methylphenethyl)amino)ethyl)theophylline hydrochloride; 7-(2-((alpha-Methylphenethyl)amino)ethyl)theophylline monohydrochloride; 7-(2-(1-Methyl-2-phenylethylamino)ethyl)theophylline hydrochloride; 7-(Phenyl-isopropyl-amino-aethyl)-theophyllin-hydrochlorid; Amfetyline hydrochloride; BZT; Biocapton; Captagon hydrochloride; Fenethylline HCl; Fenetylline; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-((1-methyl-2-phenylethyl)amino)ethyl)-, monohydrochloride; Fenetylline hydrochloride; Theophylline, 7-(2-((alpha-methylphenethyl)amino)ethyl)-, hydrochloride; Theophylline, 7-(2-((alpha-methylphenethyl)amino)ethyl)-, monohydrochloride (8CI).

Physical properties about Fenethylline hydrochloride are: (1)ACD/LogP: 1.905; (2)ACD/LogD (pH 5.5): -1.12; (3)ACD/LogD (pH 7.4): -0.01; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 3.14; (8)#H bond acceptors:7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Flash Point: 294.8 °C; (12)Enthalpy of Vaporization: 84.72 kJ/mol; (13)Boiling Point: 563.8 °C at 760 mmHg; (14)Vapour Pressure: 9.8E-13 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H;
(2)InChIKey=MVXGSLGVWBVZCA-UHFFFAOYSA-N;
(3)Smilesc12c(c(=O)n(c(n1C)=O)C)n(CCN[C@@H](Cc1ccccc1)C)cn2.Cl

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 89mg/kg (89mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 190, 1958.
mouse LD50 intravenous 55mg/kg (55mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.
mouse LD50 oral 347mg/kg (347mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.
mouse LD50 subcutaneous 80mg/kg (80mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.
rat LD50 intraperitoneal 57mg/kg (57mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.
rat LD50 oral 100mg/kg (100mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.
rat LD50 subcutaneous 196mg/kg (196mg/kg)   "Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 230, 1972.

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