-
Name
1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride
- EINECS
- CAS No. 52400-77-8
- Density g/cm3
- Solubility
- Melting Point
- Formula C16H25ClN2O2•2ClH
- Boiling Point 390°Cat760mmHg
- Molecular Weight 385.80
- Flash Point 189.7°C
- Transport Information
- Appearance
- Safety Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride Chemical Properties
Molecule structure of 1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride (CAS NO.52400-77-8):
IUPAC Name of 1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride (CAS NO.52400-77-8): 2-[2-(5-Chloro-2-methyl-1,3-benzodioxol-2-yl)ethylazaniumyl]ethyl-diethylazanium dichloride
Molecular Weight: 385.75678 g/mol
Molecular Formula: C16H27Cl3N2O2
Boiling Point: 390 °C at 760 mmHg
Flash Point: 189.7 °C
Enthalpy of Vaporization: 63.94 kJ/mol
Vapour Pressure: 2.74E-06 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 8
Exact Mass: 384.113811
MonoIsotopic Mass: 384.113811
Topological Polar Surface Area: 39.5
Heavy Atom Count: 23
Complexity: 315
Canonical SMILES: CC[NH+](CC)CC[NH2+]CCC1(OC2=C(O1)C=C(C=C2)Cl)C.[Cl-].[Cl-]
InChI: InChI=1S/C16H25ClN2O2.2ClH/c1-4-19(5-2)11-10-18-9-8-16(3)20-14-7-6-13(17)12-15(14)21-16;;/h6-7,12,18H,4-5,8-11H2,1-3H3;2*1H
InChIKey: SXVAQJMBDXYSQU-UHFFFAOYSA-N
Classification Code of 1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride (CAS NO.52400-77-8): Drug / Therapeutic Agent
1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride Toxicity Data With Reference
| 1. | ivn-rat LD50:35 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 12 (1977),413. | ||
| 2. | ipr-mus LD50:132 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 12 (1977),413. |
1,3-Benzodioxole, 5-chloro-2-(2-(2-(diethylamino)ethylamino)ethyl)-2-methyl-, dihydrochloride Safety Profile
Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and Cl−.
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