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Clebopride

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Name

Clebopride

EINECS 259-885-9
CAS No. 55905-53-8 Density 1.27 g/cm3
PSA 67.59000 LogP 4.23520
Solubility 3.890 mg/L at 25 °C in water Melting Point 194-195°
Formula C20H24ClN3O2 Boiling Point 514.7 °C at 760 mmHg
Molecular Weight 373.882 Flash Point 265.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 55905-53-8 (Clebopride) Hazard Symbols N/A
Synonyms

BRL20596;Clebopride;4-Amino-5-chloro-2-(methyloxy)-N-[1-(phenylmethyl)piperidin-4-yl]benzamide;4-Amino-N-(1-benzyl-4-piperidyl)-5-chloro-o-anisamide;

 

Clebopride Specification

The IUPAC name of Clebopride is 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide. With the CAS registry number 55905-53-8, it is also named as Benzamide,4-amino-5-chloro-2-methoxy-N-[1-(phenylmethyl)-4-piperidinyl]-. The product's classification codes are Anti-emetic; Antiemetics; Autonomic Agents; Central Nervous System Agents; Drug / Therapeutic Agent; Gastrointestinal Agents; Peripheral Nervous System Agents. Besides, it is a dopamine antagonist drug with antiemetic and prokinetic properties used to treat functional gastrointestinal disorders. In addition, its molecular formula is C20H24ClN3O2 and molecular weight is 373.88.

The other characteristics of Clebopride can be summarized as: (1)EINECS: 259-885-9; (2)ACD/LogP: 2.64; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.23; (5)ACD/LogD (pH 7.4): 1.93; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 11.77; (8)ACD/KOC (pH 5.5): 2.51; (9)ACD/KOC (pH 7.4): 128.37; (10)#H bond acceptors: 5; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 6; (13)Polar Surface Area: 36.02 Å2; (14)Index of Refraction: 1.628; (15)Molar Refractivity: 104.27 cm3; (16)Molar Volume: 293.5 cm3; (17)Polarizability: 41.33×10-24cm3; (18)Surface Tension: 57.9 dyne/cm; (19)Density: 1.27 g/cm3; (20)Flash Point: 265.1 °C; (21)Enthalpy of Vaporization: 78.64 kJ/mol; (22)Boiling Point: 514.7 °C at 760 mmHg; (23)Water Solubility: 3.890 mg/L at 25 °C; (24)Vapour Pressure: 1.05E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(c(OC)cc1N)C(=O)NC3CCN(Cc2ccccc2)CC3
(2)InChI: InChI=1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
(3)InChIKey: BVPWJMCABCPUQY-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 40mg/kg (40mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 105, 1984.

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