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51352-87-5

Basic Information
CAS No.: 51352-87-5
Name: Benzoic acid, 3-(2-(methyl(phenylmethyl)amino)ethyl)-, methyl ester, hydrochloride
Molecular Structure:
Molecular Structure of 51352-87-5 (Benzoic acid, 3-(2-(methyl(phenylmethyl)amino)ethyl)-, methyl ester, hydrochloride)
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;
EINECS: N/A
Density: N/A
Melting Point: N/A
Boiling Point: 398.9 °C at 760 mmHg
Flash Point: 134 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
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.