Product Name

  • Name

    1-azabicyclo[2.2.2]oct-3-yl diphenylacetate sulfate hydrate (2:1:2)

  • EINECS
  • CAS No. 63716-96-1
  • Density g/cm3
  • Solubility
  • Melting Point
  • Formula C42H46N2O4•H2O4S•2H2O
  • Boiling Point 442.2°Cat760mmHg
  • Molecular Weight 777.02
  • Flash Point 145.9°C
  • Transport Information
  • Appearance
  • Safety Poison by intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx and SOx.
  • Risk Codes
  • Molecular Structure Molecular Structure of 63716-96-1 (1-azabicyclo[2.2.2]oct-3-yl diphenylacetate sulfate hydrate (2:1:2))
  • Hazard Symbols
  • Synonyms
  • PSA
  • LogP

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:
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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