- 3-Quinuclidinol
- 3-Quinuclidinol hydrochloride
- 3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate
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| Name |
3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate |
EINECS | N/A |
| CAS No. | 63716-96-1 | Density | g/cm3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C42H46N2O4•H2O4S•2H2O | Boiling Point | 442.2°Cat760mmHg |
| Molecular Weight | 777.02 | Flash Point | 145.9°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate Chemical Properties
IUPAC Name: 1-Azabicyclo[2.2.2]octan-8-yl 2,2-diphenylacetate; sulfuric acid; dihydrate
Synonyms of 3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate (CAS NO.63716-96-1): Acetic acid, diphenyl-, ester with 3-quinuclidinol, hydrogen sulfate (2:1) dihydrate ; Azabicyclo(2.2.1)octan-3-ol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate
CAS NO: 63716-96-1
Molecular Formula: C42H52N2O10S
Molecular Weight: 776.9347
Molecular Structure: .png)
H bond acceptors: 3
H bond donors: 0
Freely Rotating Bonds: 5
Polar Surface Area: 29.54 Å2
Flash Point: 145.9 °C
Enthalpy of Vaporization: 69.96 kJ/mol
Boiling Point: 442.2 °C at 760 mmHg
Vapour Pressure: 5.14E-08 mmHg at 25°
SMILES: O=S(=O)(O)O.O=C(OC2C1CCN(CC1)C2)C(c3ccccc3)c4ccccc4.O=C(OC2C1CCN(CC1)C2)C(c3ccccc3)c4ccccc4.O.O
InChI: InChI=1/2C21H23NO2.H2O4S.2H2O/c2*23-21(24-19-15-22-13-11-16(19)12-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-5(2,3)4;;/h2*1-10,16,19-20H,11-15H2;(H2,1,2,3,4);2*1H2
InChIKey: GPWXGAXWESIXQU-UHFFFAOYAH
Std. InChI: InChI=1S/2C21H23NO2.H2O4S.2H2O/c2*23-21(24-19-15-22-13-11-16(19)12-14-22)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;1-5(2,3)4;;/h2*1-10,16,19-20H,11-15H2;(H2,1,2,3,4);2*1H2
Std. InChIKey: GPWXGAXWESIXQU-UHFFFAOYSA-N
3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 20mg/kg (20mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 291, 1952. | |
| mouse | LD50 | intraperitoneal | 159mg/kg (159mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 284, 1952. | |
| mouse | LD50 | intravenous | 28mg/kg (28mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 104, Pg. 284, 1952. |
3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate Safety Profile
Poison by intravenous and intraperitoneal routes. When 3-Quinuclidinol, diphenylacetate (ester), hydrogen sulfate (2:1) dihydrate (CAS NO.63716-96-1) is heated to decomposition, it emits very toxic fumes of NOx and SOx.
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