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CAS No.: | 55905-53-8 |
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Name: | Clebopride |
Molecular Structure: | |
Formula: | C20H24ClN3O2 |
Molecular Weight: | 373.882 |
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; |
EINECS: | 259-885-9 |
Density: | 1.27 g/cm3 |
Melting Point: | 194-195° |
Boiling Point: | 514.7 °C at 760 mmHg |
Flash Point: | 265.1 °C |
Solubility: | 3.890 mg/L at 25 °C in water |
PSA: | 67.59000 |
LogP: | 4.23520 |
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. |