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55118-19-9

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Basic Information
CAS No.: 55118-19-9
Name: 6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1(2H)-one sulfate (1:1)
Molecular Structure:
Molecular Structure of 55118-19-9 (6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitro-1H-imidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1(2H)-one sulfate (1:1))
Formula: C19H22N4O4•H2O4S
Molecular Weight: 468.53
Boiling Point: 593.1°C at 760 mmHg
Flash Point: 312.5°C
Safety: Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
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Chemistry

IUPAC Name: Dimethyl-[2-[[(6E)-6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl]azanium; hydrogen sulfate 
Following is the structure of 6-(2-(Dimethylamino)-ethoxy)-2-((5-nitro-1-methyl-2-imidazolyl)-methylene)-1-tetralon sulfate (CAS NO.55118-19-9):
                         
Empirical Formula: C19H24N4O8S
Molecular Weight: 468.4809 g/mol
Enthalpy of Vaporization: 88.43 kJ/mol
Boiling Point: 593.1 °C at 760 mmHg
Vapour Pressure: 4.9E-14 mmHg at 25 °C
Flash Point of 6-(2-(Dimethylamino)-ethoxy)-2-((5-nitro-1-methyl-2-imidazolyl)-methylene)-1-tetralon sulfate (CAS NO.55118-19-9): 312.5 °C
Canonical SMILES: CN1C(=CN=C1C=C2CCC3=C(C2=O)C=CC(=C3)OCC[NH+](C)C)[N+](=O)[O-].OS(=O)(=O)[O-]
Isomeric SMILES: CN1C(=CN=C1/C=C/2\CCC3=C(C2=O)C=CC(=C3)OCC[NH+](C)C)[N+](=O)[O-].OS(=O)(=O)[O-]
InChI: InChI=1S/C19H22N4O4.H2O4S/c1-21(2)8-9-27-15-6-7-16-13(10-15)4-5-14(19(16)24)11-17-20-12-18(22(17)3)23(25)26;1-5(2,3)4/h6-7,10-12H,4-5,8-9H2,1-3H3;(H2,1,2,3,4)/b14-11+;
InChIKey: XPPSOVCQNFDKRE-JHGYPSGKSA-N

Toxicity Data With Reference

1.    

mmo-esc 28 µmol/L

     JEPTDQ    Journal of Environmental Pathology and Toxicology. 2 (3)(1979),657.
2.    

sln-dmg-orl 10 mmol/L

     JEPTDQ    Journal of Environmental Pathology and Toxicology. 2 (3)(1979),657.
3.    

mmo-nsc 400 µg/plate

     MUREAV    Mutation Research. 53 (1978),297.
4.    

mmo-smc 10 µmol/L

     JEPTDQ    Journal of Environmental Pathology and Toxicology. 2 (3)(1979),657.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

 Mutation data reported. When heated to decomposition, 6-(2-(Dimethylamino)-ethoxy)-2-((5-nitro-1-methyl-2-imidazolyl)-methylene)-1-tetralon sulfate (CAS NO.55118-19-9) emits very toxic fumes of NOx and SOx.

Specification

 6-(2-(Dimethylamino)-ethoxy)-2-((5-nitro-1-methyl-2-imidazolyl)-methylene)-1-tetralon sulfate , its cas register number is 55118-19-9. It also can be called 3,4-Dihydro-6-(2-dimethylaminoethoxy)-2-(1-methyl-5-nitro-2-imidazolylmethylene)-1-naphthalenone sulfate ; and 1(2H)-Naphthalenone, 3,4-dihydro-6-(2-(dimethylamino)ethoxy)-2-((5-nitro-1-methyl-2-imidazolyl)methylene)-, sulfate . Its classification code is Mutation data.