-
Name
3-(acetyloxy)-N,N,N-trimethylanilinium methyl sulfate
- EINECS
- CAS No. 64051-12-3
- Density
- Solubility
- Melting Point
- Formula C11H16NO2•CH3O4S
- Boiling Point
- Molecular Weight 305.38
- Flash Point
- Transport Information
- Appearance
- Safety Poison by intravenous route. Moderately toxic by ingestion. See also ESTERS and SULFATES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
3-Acetoxyphenyltrimethylammonium methylsulfate Chemical Properties
Molecule structure of 3-Acetoxyphenyltrimethylammonium methylsulfate (CAS NO.64051-12-3) :
IUPAC Name: (3-acetyloxyphenyl)-trimethylazanium; methyl sulfate
Molecular Weight: 305.34736 g/mol
Molecular Formula: C12H19NO6S
H-Bond Acceptor: 6
Rotatable Bond Count: 3
Exact Mass: 305.093308
MonoIsotopic Mass: 305.093308
Topological Polar Surface Area: 92.7
Heavy Atom Count: 20
Complexity: 299
Canonical SMILES: CC(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]
InChI: InChI=1S/C11H16NO2.CH4O4S/c1-9(13)14-11-7-5-6-10(8-11)12(2,3)4;1-5-6(2,3)4/h5-8H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey of 3-Acetoxyphenyltrimethylammonium methylsulfate (CAS NO.64051-12-3) : GBBOJPNOIYMNRZ-UHFFFAOYSA-M
3-Acetoxyphenyltrimethylammonium methylsulfate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LD50 | intramuscular | 5700ug/kg (5.7mg/kg) | PERIPHERAL NERVE AND SENSATION: FASCICULATIONS BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 190, 1949. |
| cat | LD50 | intravenous | 1400ug/kg (1.4mg/kg) | PERIPHERAL NERVE AND SENSATION: FASCICULATIONS BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 190, 1949. |
| mouse | LDLo | intravenous | 8mg/kg (8mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 43, Pg. 413, 1931. | |
| mouse | LDLo | oral | 1gm/kg (1000mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 43, Pg. 413, 1931. | |
| rabbit | LDLo | intravenous | 150ug/kg (0.15mg/kg) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 193, Pg. 292, 1939. |
3-Acetoxyphenyltrimethylammonium methylsulfate Safety Profile
Poison by intravenous route. Moderately toxic by ingestion. See also ESTERS and SULFATES. When heated to decomposition it emits very toxic fumes of NOx and SOx.
3-Acetoxyphenyltrimethylammonium methylsulfate Specification
3-Acetoxyphenyltrimethylammonium methylsulfate (CAS NO.64051-12-3) is also called Acetic acid, (m-trimethylammonio)phenyl ester, methylsulfate ; Acetylester der 3-oxyphenyltrimethylammoniummethylsulfat [German] ; Ammonium, (m-acetoxyphenyl)trimethyl-, methylsulfate ; NU 2017 ; Ammonium, (m-hydroxyphenyl)trimethyl-, methylsulfate, acetate .
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