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| Name |
Secoverine hydrochloride |
EINECS | N/A |
| CAS No. | 57558-46-0 | Density | 0.999g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C22H35NO2•ClH | Boiling Point | 471.8°Cat760mmHg |
| Molecular Weight | 382.04 | Flash Point | 239.1°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Secoverine hydrochloride Chemical Properties
Molecule structure of Secoverine hydrochloride (CAS NO.57558-46-0) :
IUPAC Name: (4-cyclohexyl-4-oxobutyl)-ethyl-[1-(4-methoxyphenyl)propan-2-yl]azanium chloride
Molecular Weight: 381.97974 g/mol
Molecular Formula: C22H36ClNO2
Density: 0.999 g/cm3
Boiling Point: 471.8 °C at 760 mmHg
Flash Point: 239.1 °C
Index of Refraction: 1.514
Molar Refractivity: 104.15 cm3
Molar Volume: 345.5 cm3
Polarizability: 41.28×10-24 cm3
Surface Tension: 38.5 dyne/cm
Enthalpy of Vaporization: 73.46 kJ/mol
Vapour Pressure: 4.51E-09 mmHg at 25 °C
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 10
Tautomer Count: 3
Exact Mass: 381.243457
MonoIsotopic Mass: 381.243457
Topological Polar Surface Area: 30.7
Heavy Atom Count: 26
Complexity: 370
Canonical SMILES: CC[NH+](CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC.[Cl-]
InChI: InChI=1S/C22H35NO2.ClH/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19;/h12-15,18,20H,4-11,16-17H2,1-3H3;1H
InChIKey of Secoverine hydrochloride (CAS NO.57558-46-0) : YBNFCHDBXWWVCU-UHFFFAOYSA-N
Secoverine hydrochloride Toxicity Data With Reference
| 1. | orl-rat LD50:369 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 30 (1980),1526. | ||
| 2. | ivn-rat LD50:17 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 30 (1980),1526. | ||
| 3. | orl-mus LD50:369 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 30 (1980),1526. | ||
| 4. | ivn-mus LD50:32 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 30 (1980),1526. |
Secoverine hydrochloride Safety Profile
Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx and HCl.
Secoverine hydrochloride Specification
Secoverine hydrochloride (CAS NO.57558-46-0) is also called 1-Cyclohexyl-4-(ethyl-(p-methoxy-alpha-methylphenethyl)amino)-1-butanone hydrochloride ; Secoverine HCl ; UNII-0R7XZP87ZX ; 1-Butanone, 1-cyclohexyl-4-(N-ethyl(p-methoxy-alpha-methylphenethyl)amino)-, hydrochloride .
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