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41572-59-2

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Basic Information
CAS No.: 41572-59-2
Name: 2-(7,8-dichloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-N,N-diethylethanaminium chloride
Molecular Structure:
Molecular Structure of 41572-59-2 (2-(7,8-dichloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-N,N-diethylethanaminium chloride)
Formula: C16H17 Cl2 N5 O2 . Cl H
Molecular Weight: 418.74
Synonyms: Benzo[g]pteridine-2,4(3H,10H)-dione,7,8-dichloro-10-[2-(diethylamino)ethyl]-, monohydrochloride (9CI)
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by subcutaneous and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
PSA: 84.14000
LogP: 3.49590
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Chemistry

IUPAC Name: 2-(7,8-Dichloro-2,4-dioxobenzo[g]pteridin-10-yl)ethyl-diethylazanium chloride
Synonyms of 7,8-Dichloro-10-(2-(diethylamino)ethyl)isoalloxazine hydrochloride (CAS NO.41572-59-2): Isoalloxazine, 7,8-dichloro-10-(2-diethylamino)ethyl-, hydrochloride
CAS NO: 41572-59-2
Molecular Formula: C16H18Cl3N5O2
Molecular Weight: 418.7054
Molecular Structure :
H bond acceptors: 7
H bond donors: 1
Freely Rotating Bonds: 5
Polar Surface Area: 65.34 Å2
InChI: InChI=1/C16H17Cl2N5O2.ClH/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24;/h7-8H,3-6H2,1-2H3,(H,21,24,25);1H
InChIKey: QJDZYIFKIJTWSB-UHFFFAOYAO
Std. InChI: InChI=1S/C16H17Cl2N5O2.ClH/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24;/h7-8H,3-6H2,1-2H3,(H,21,24,25);1H
Std. InChIKey: QJDZYIFKIJTWSB-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 22mg/kg (22mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 subcutaneous 15mg/kg (15mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.

Safety Profile

Poison by subcutaneous and intravenous routes. When 7,8-Dichloro-10-(2-(diethylamino)ethyl)isoalloxazine hydrochloride (CAS NO.41572-59-2) is heated to decomposition ,it emits very toxic fumes of NOx and Cl−.