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101651-98-3

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Basic Information
CAS No.: 101651-98-3
Name: 3-(7-chloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-N-ethyl-N-(2-hydroxyethyl)propan-1-aminium chloride
Molecular Structure:
Molecular Structure of 101651-98-3 (3-(7-chloro-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-N-ethyl-N-(2-hydroxyethyl)propan-1-aminium chloride)
Formula: C17H20 Cl N5 O3 . Cl H
Molecular Weight: 414.33
Synonyms: Benzo[g]pteridine-2,4(3H,10H)-dione,7-chloro-10-[3-[ethyl(2-hydroxyethyl)amino]propyl]-, monohydrochloride (9CI)
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intraperitoneal, subcutaneous, intravenous, and intramuscular routes. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
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Chemistry

Molecular structure of 7-Chloro-10-(3-(N-ethyl-N-(2-hydroxyethyl)amino)propyl)isoalloxazine hydrochloride (CAS NO.101651-98-3) is:

Product Name: 7-Chloro-10-(3-(N-ethyl-N-(2-hydroxyethyl)amino)propyl)isoalloxazine hydrochloride 
CAS Registry Number: 101651-98-3
IUPAC Name: 3-(7-chloro-2,4-dioxobenzo[g]pteridin-10-yl)propyl-ethyl-(2-hydroxyethyl)azanium chloride
Molecular Weight: 414.28634 [g/mol]
Molecular Formula: C17H21Cl2N5O3
H-Bond Donor: 3
H-Bond Acceptor: 6 
Canonical SMILES: CC[NH+](CCCN1C2=C(C=C(C=C2)Cl)N=C3C1=NC(=O)NC3=O)CCO.[Cl-]
InChI: InChI=1S/C17H20ClN5O3.ClH/c1-2-22(8-9-24)6-3-7-23-13-5-4-11(18)10-12(13)19-14-15(23)20-17(26)21-16(14)25;/h4-5,10,24H,2-3,6-9H2,1H3,(H,21,25,26);1H
InChIKey: LPZMYCBJKTYZBK-UHFFFAOYSA-N
Classification Code: Drug / Therapeutic Agent

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 90mg/kg (90mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 intraperitoneal 90mg/kg (90mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 intravenous 60mg/kg (60mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 oral 5gm/kg (5000mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
mouse LD50 subcutaneous 145mg/kg (145mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.
rat LD50 intraperitoneal 75mg/kg (75mg/kg)   Chemotherapia. Vol. 2, Pg. 96, 1961.

Safety Profile

Poison by intraperitoneal, subcutaneous, intravenous, and intramuscular routes. Mildly toxic by ingestion. When heated to decomposition it emits very toxic fumes of Cl− and NOx.

Specification

 7-Chloro-10-(3-(N-ethyl-N-(2-hydroxyethyl)amino)propyl)isoalloxazine hydrochloride , its cas register number is 101651-98-3. It also can be called Isoalloxazine, 7-chloro-10-(3-(N-ethyl-N-(2-hydroxyethyl)amino)propyl)-, hydrochloride .