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548-57-2

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Basic Information
CAS No.: 548-57-2
Name: lucanthone hydrochloride
Molecular Structure:
Molecular Structure of 548-57-2 (lucanthone hydrochloride)
Formula: C20H24N2OS•ClH
Molecular Weight: 376.98
Synonyms: Lycanthone;1-(2-diethylamino-ethylamino)-4-methyl-thioxanthen-9-one,hydrochloride;thioxanthone;1-<2-Diaethylamino-aethylamino>-4-methyl-thioxanthenon-(9);1-(2-Diaethylamino-aethylamino)-4-methyl-thioxanthen-9-on,Hydrochlorid;1-[[2-(Diethylamino)ethyl]amino]-4-methyl-9H-thioxanthen-9-one;1-(2-Diaethylamino-aethylamino)-4-methyl-thioxanthen-9-on;1-(2-Diethylamino-ethylamino)-4-methylthiaxanthon,Lucanthon;1-(2-diethylamino-ethylamino)-4-methyl-thioxanthen-9-one;
Melting Point: 195-196oC
Boiling Point: 512.4°C at 760 mmHg
Flash Point: 263.7°C
Safety: Poison by intravenous and intraperitoneal routes. Human mutation data reported. Used as an antischisosomal agent. When heated to decomposition it emits very toxic fumes of HCl, SOx, and NOx.
PSA: 60.58000
LogP: 5.35180
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Chemistry

Molecule structure of Schistosomicide (CAS NO.548-57-2) :

IUPAC Name: 1-(2-diethylaminoethylamino)-4-methylthioxanthen-9-one hydrochloride 
Molecular Weight: 376.9433 g/mol
Molecular Formula: C20H25ClN2OS 
Boiling Point: 512.4 °C at 760 mmHg
Flash Point: 263.7 °C
Enthalpy of Vaporization: 78.36 kJ/mol
Vapour Pressure: 1.3E-10 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 6
Tautomer Count: 4
Exact Mass: 376.137612
MonoIsotopic Mass: 376.137612
Topological Polar Surface Area: 32.3
Heavy Atom Count: 25
Complexity: 426
Canonical SMILES: CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O.Cl
InChI: InChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H
InChIKey: LAOOXBLMIJHMFO-UHFFFAOYSA-N
EINECS of Schistosomicide (CAS NO.548-57-2) : 208-951-5

Toxicity Data With Reference

1.    

dnd-esc 10 µmol/L

     MUREAV    Mutation Research. 89 (1981),95.
2.    

cyt-hmn:oth 10 µmol/L

     ACIEAY    Angewandte Chemie, International Edition in English. 10 (1971),302.
3.    

cyt-hmn:leu 5 µmol/L

     ZENBAX    Zeitschrift fuer Naturforschung, Ausgabe B, Chemie, Biochemie, Biophysik, Biologie und Verwandten Gebieten. 25B (1970),115.
4.    

ipr-mus LD50:181 mg/kg

     NCISP*    National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program, Bethesda, MD 20205 JAN86 .
5.    

ivn-mus LD50:45 mg/kg

     QJPPAL    Quarterly Journal of Pharmacy and Pharmacology. 20 (1947),31.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Poison by intravenous and intraperitoneal routes. Human mutation data reported. Used as an antischisosomal agent. When heated to decomposition it emits very toxic fumes of HCl, SOx, and NOx.

Specification

 Schistosomicide (CAS NO.548-57-2) is also called Lucanthone hydrochloride ; Lucanthone hydrochloride [USAN] ; 1-((2-(Diethylamino)ethyl)amino)-4-methylthioxanthen-9-one monohydrochloride ; 1-((2-Diethylaminoethyl)amino)-4-methylthioxanthen-9-one hydrochloride ; 1-(2-Diethylaminoethylamino)-4-methylthiaxanthone hydrochloride ; 1-(beta-Diethylaminoethylamino)-4-methylthiaxanthone hydrochloride ; 1-Diaethylamino-aethylamino-4-methyl-thioxanthonhydrochlorid ; 3735 R. P. ; 79T61 ; 9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-methyl-, monohydrochloride ; AI3-52847 ; B.W. 57-233 ; CBC 900139 ; Lucanthone HCl ; Lucanthone monohydrochloride ; Miracil D ; Miracol ; Ms. 752 ; NIH 3127 ; NSC 14574 ; Nilodin ; Scapuren ; Tixantone ; UNII-918K9N56QZ .