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CAS No.: | 57460-41-0 |
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Name: | Talinolol |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C20H33N3O3 |
Molecular Weight: | 363.5 |
Synonyms: | Talinolol;1-(4-Cyclohexylureidophenoxy)-2-hydroxy-3-tert-butylaminopropane;Urea,N-cyclohexyl-N'-[4-[3-[(1,1-dimethylethyl) amino]-2-hydroxypropoxy]phenyl]-;Racemic talinolol;( -)-1-(4-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylharnstoff;1-(3-(3-Cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol;1-(4-(cyclohexylureido)phenoxy)-3-(tert-butylamino)-2-propanol;Talinololum [INN-Latin];Urea, N-cyclohexyl-N-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-, (+-)-;(+-)-N-Cyclohexyl-N-(4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)urea;Cordanum;(+-)-Talinolol;Talinolol [INN];(+-)-1-(p-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylurea;38649-73-9; |
Density: | 1.11 g/cm3 |
Melting Point: | 160-162°C |
Boiling Point: | 520 °C at 760 mmHg |
Flash Point: | 268.3 °C |
PSA: | 82.62000 |
LogP: | 4.12340 |
The Talinolol, also known as (+-)-1-(p-(3-(tert-Butylamino)-2-hydroxypropoxy)phenyl)-3-cyclohexylurea, is an organic compound with the formula C20H33N3O3. With the CAS registry number 57460-41-0, its IUPAC name is 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Talinolol: (1)ACD/LogP: 3.20; (2)ACD/LogD (pH 5.5): 0.18; (3)ACD/LogD (pH 7.4): 1.35; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.23; (6)ACD/KOC (pH 5.5): 1.26; (7)ACD/KOC (pH 7.4): 18.39; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 9; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 103.84 cm3; (13)Molar Volume: 324.8 cm3; (14)Surface Tension: 47.5 dyne/cm; (15)Density: 1.11 g/cm3; (16)Flash Point: 268.3 °C; (17)Enthalpy of Vaporization: 83.47 kJ/mol; (18)Boiling Point: 520 °C at 760 mmHg; (19)Vapour Pressure: 1.23E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O
(2)InChI: InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
(3)InChIKey: MXFWWQICDIZSOA-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intravenous | 30mg/kg (30mg/kg) | Pharmazie. Vol. 38, Pg. 409, 1983. |