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13004-56-3

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Basic Information
CAS No.: 13004-56-3
Name: 1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate hydrochloride (1:1)
Molecular Structure:
Molecular Structure of 13004-56-3 (1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate hydrochloride (1:1))
Formula: C21H23 N O3 . Cl H
Molecular Weight: 373.91
Synonyms: Benzilicacid, 3-quinuclidinyl ester hydrochloride (8CI); 3-Quinuclidinol, benzilate(ester), hydrochloride (8CI); 3-Quinuclidinyl benzilate hydrochloride;3-Quinuclidyl benzilate-hydrochloride; CHEKB; HNB 3; Quinuclidyl benzylatehydrochloride
Boiling Point: 439°C at 760 mmHg
Flash Point: 219.3°C
Safety: Poison by intravenous and intraperitoneal routes. Human systemic effects by subcutaneous route: somnolence and distorted perceptions. When heated to decomposition it emits very toxic fumes of NOx and HCl. See also ESTERS.
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  • Benzeneacetic acid, a-hydroxy-a-phenyl-,1-azabicyclo[2.2.2]oct-3-yl ester, hydrochloride (9CI)

  • Casno:

    13004-56-3

    Benzeneacetic acid, a-hydroxy-a-phenyl-,1-azabicyclo[2.2.2]oct-3-yl ester, hydrochloride (9CI)

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

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Chemistry

Molecule structure of Quinuclidyl benzylate hydrochloride (CAS NO.13004-56-3):

IUPAC Name: 1-Azabicyclo[2.2.2]octan-8-yl 2-hydroxy-2,2-diphenylacetate hydrochloride 
Molecular Weight: 373.87316 g/mol
Molecular Formula: C21H24ClNO3 
Boiling Point: 439 °C at 760 mmHg
Flash Point: 219.3 °C
Enthalpy of Vaporization: 73.35 kJ/mol
Vapour Pressure: 1.75E-08 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 5
Exact Mass: 373.144471
MonoIsotopic Mass: 373.144471
Topological Polar Surface Area: 49.8
Heavy Atom Count: 26 
Complexity: 442
Canonical SMILES: C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.Cl
InChI: InChI=1S/C21H23NO3.ClH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,16,19,24H,11-15H2;1H
InChIKey of Quinuclidyl benzylate hydrochloride (CAS NO.13004-56-3): PCUCDCGDXBQWEX-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

scu-hmn TDLo:3 µg/kg:CNS

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 104 (1952),284.
2.    

ipr-mus LD50:110 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 104 (1952),284.
3.    

ivn-mus LD50:18 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#03527 .
4.    

ivn-dog LD50:15 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 104 (1952),291.

Safety Profile

Poison by intravenous and intraperitoneal routes. Human systemic effects by subcutaneous route: somnolence and distorted perceptions. When heated to decomposition it emits very toxic fumes of NOx and HCl. See also ESTERS.

Specification

 Quinuclidyl benzylate hydrochloride (CAS NO.13004-56-3) is also named as 1-Azabicyclo(2.2.2)octan-3-ol, benzylate (ester), hydrochloride ; 3-Quinuclidinyl benzilate hydrochloride ; Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-
azabicyclo(2.2.2)oct-3-yl ester, HCl ; Benzilic acid, 3-quinuclidinyl ester, hydrochloride ; CHEKB ; HNB 3 ; 3-Quinuclidinol, benzylate (ester), hydrochloride .