Basic Information | Post buying leads | Suppliers |
Name |
Quinuclidyl benzylate hydrochloride |
EINECS | N/A |
CAS No. | 13004-56-3 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C21H23 N O3 . Cl H | Boiling Point | 439°C at 760 mmHg |
Molecular Weight | 373.91 | Flash Point | 219.3°C |
Transport Information | N/A | Appearance | N/A |
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. | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
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 |
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
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. |
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.
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 .