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| CAS No.: | 51352-87-5 |
|---|---|
| Name: | PRL-8-53 |
| Molecular Structure: | |
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| Formula: | C18H22ClNO2 |
| Molecular Weight: | 319.83 |
| Synonyms: | 3-(2-(Methyl(phenylmethyl)amino)ethyl)benzoic acid methyl ester hydrochloride;PRL 8-53;Methyl 3-(2-(benzylmethylamino)ethyl)benzoate hydrochloride; |
| Boiling Point: | 398.9 °C at 760 mmHg |
| Flash Point: | 134 °C |
| PSA: | 29.54000 |
| LogP: | 3.94970 |
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Specification
The Benzoic acid, 3-(2-(methyl(phenylmethyl)amino)ethyl)-, methyl ester, hydrochloride, with the CAS registry number 51352-87-5, is also known as Methyl 3-(2-(benzylmethylamino)ethyl)benzoate hydrochloride. This chemical's molecular formula is C18H22ClNO2 and molecular weight is 319.83. What's more, its systematic name is N-benzyl-2-[3-(methoxycarbonyl)phenyl]-N-methylethanaminium chloride. Its classification code is Drug / Therapeutic Agent. It is used as a spasmolytic & CNS active agent.
Physical properties of Benzoic acid, 3-(2-(methyl(phenylmethyl)amino)ethyl)-, methyl ester, hydrochloride are: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 1.68; (6)ACD/BCF (pH 7.4): 78.94; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 423.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Flash Point: 134 °C; (14)Enthalpy of Vaporization: 64.95 kJ/mol; (15)Boiling Point: 398.9 °C at 760 mmHg; (16)Vapour Pressure: 1.43E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C(OC)c1cc(ccc1)CC[NH+](C)Cc2ccccc2
(2)Std. InChI: InChI=1S/C18H21NO2.ClH/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2;/h3-10,13H,11-12,14H2,1-2H3;1H
(3)Std. InChIKey: HLBBSWSJLPLPRU-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 860mg/kg (860mg/kg) | Drugs of the Future. Vol. 4, Pg. 50, 1979. | |
| rat | LD50 | oral | 700mg/kg (700mg/kg) | Experientia. Vol. 30, Pg. 271, 1974. |
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