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17140-68-0

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Basic Information
CAS No.: 17140-68-0
Name: etamiphyllin hydrochloride
Molecular Structure:
Molecular Structure of 17140-68-0 (etamiphyllin hydrochloride)
Formula: C13H21N5O2•ClH
Molecular Weight: 315.85
Synonyms: 1H-Purine-2,6-dione,7-[2-(diethylamino)- ethyl]-3,7-dihydro-1,3-dimethyl-,monohydrochloride;Solufilina;Etamiphyllin hydrochloride;CHLORHYDRATE de DIETHYLAMINOETHYLTHEOPHYLLINE (FRENCH);7-(β-DIAETHYLAMINO-AETHYL)-THEOPHYLLIN-HYDRO-CHLORID (GERMAN);ETAMIPHYLLINE HYDROCHLORIDE;7-(2-(N,N-DIETHYLAMINO)ETHYL)-THEOPHYLLINE HYDROCHLORIDE;7-(2-(DIETHYLAMINO)ETHYL)-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE HYDROCHLORIDE;
EINECS: 241-204-1
Melting Point: 239-241°
Boiling Point: 460.2°C at 760 mmHg
Flash Point: 232.1°C
Safety: Poison by intravenous, intraperitoneal, and subcutaneous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx. See also THEOPHYLLINE.
PSA: 65.06000
LogP: 0.57750
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Chemistry

IUPAC Name: 7-(2-Diethylaminoethyl)-1,3-dimethylpurine-2,6-dione hydrochloride
Synonyms of 7-(2-(N,N-Diethylamino)ethyl)theophylline hydrochloride (CAS NO.17140-68-0): 1H-Purine-2,6-dione, 7-(2-(diethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-, hydrochloride ; 7-(beta-Diaethylamino-aethyl)-theophyllin-hydrochlorid ; Chlorhydrate de diethylaminoethyltheophylline ; Etamiphyllin HCl  ; Etamiphylline hydrochloride ; Solufilina ; Theophylline, 7-(2-(diethylamino)ethyl)-, hydrochloride
CAS NO: 17140-68-0
Molecular Formula: C13H22ClN5O2
Molecular Weight: 315.7991
Molecular Structure:
EINECS: 241-204-1
H bond acceptors: 7
H bond donors: 0
Freely Rotating Bonds: 5
Polar Surface Area: 61.68 Å2
Flash Point: 232.1 °C
Enthalpy of Vaporization: 72.08 kJ/mol
Boiling Point: 460.2 °C at 760 mmHg
Vapour Pressure: 1.19E-08 mmHg at 25°C
InChI: InChI=1/C13H21N5O2.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;/h9H,5-8H2,1-4H3;1H
InChIKey: WZNIVRAEOQQUIB-UHFFFAOYAA
Std. InChI: InChI=1S/C13H21N5O2.ClH/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3;/h9H,5-8H2,1-4H3;1H
Std. InChIKey: WZNIVRAEOQQUIB-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 182mg/kg (182mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)		 Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 190, 1958.
mouse LD50 intravenous 127mg/kg (127mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 103, Pg. 146, 1955.

Safety Profile

Poison by intravenous, intraperitoneal, and subcutaneous routes. When 7-(2-(N,N-Diethylamino)ethyl)theophylline hydrochloride (CAS NO.17140-68-0) is heated to decomposition ,it emits very toxic fumes of HCl and NOx. See also THEOPHYLLINE.