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CAS No.: | 10447-39-9 |
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Name: | (3-QUINUCLIDINYL)DIPHENYL CARBINOL HYDROCHLORIDE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C20H23NO |
Molecular Weight: | 293.409 |
Synonyms: | 3-Quinuclidinemethanol,a,a-diphenyl- (7CI,8CI);Diphenyl-3-quinuclidylcarbinol; |
Density: | 1.178 g/cm3 |
Melting Point: | 239℃ |
Boiling Point: | 430.173 °C at 760 mmHg |
Flash Point: | 208.033 °C |
PSA: | 23.47000 |
LogP: | 4.00420 |
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The 1-Azabicyclo[2.2.2]octane-3-methanol,a,a-diphenyl-, with the CAS registry number 10447-39-9, is also known as Diphenyl-3-quinuclidylcarbinol. It belongs to the classification codes of Drug / Therapeutic Agent; Histamine Agents; Histamine Antagonists; Neurotransmitter Agents. This chemical's molecular formula is C20H23NO and molecular weight is 293.40. What's more, both its IUPAC name and systematic name are the same which is called 1-Azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol.
Physical properties about 1-Azabicyclo[2.2.2]octane-3-methanol,a,a-diphenyl- are: (1)ACD/LogP: 3.098; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.00; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.61; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 23.47 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 89.804 cm3; (15)Molar Volume: 249.092 cm3; (16)Polarizability: 35.601×10-24cm3; (17)Surface Tension: 53.793 dyne/cm; (18)Density: 1.178 g/cm3; (19)Flash Point: 208.033 °C; (20)Enthalpy of Vaporization: 72.269 kJ/mol; (21)Boiling Point: 430.173 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(c1ccccc1)(c2ccccc2)C4C3CCN(CC3)C4
(2) InChI: InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2
(3) InChIKey: PZMAHNDJABQWGS-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 62mg/kg (62mg/kg) | Pharmaceutical Chemistry Journal Vol. 10, Pg. 748, 1976. |