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Alizapride
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Name

Alizapride

 EINECS 261-710-6
CAS No. 59338-93-1 Density 1.224 g/cm3
PSA 83.14000 LogP 1.67550
Solubility N/A Melting Point 3360°C
Formula C16H21N5O2 Boiling Point 580.3 °C at 760 mmHg
Molecular Weight 315.375 Flash Point 304.8 °C
Transport Information N/A Appearance COA
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 59338-93-1 (Alizapride) Hazard Symbols N/A
Synonyms

1H-Benzotriazole-5-carboxamide,6-methoxy-N-[[1-(2-propenyl)-2-pyrrolidinyl]methyl]- (9CI);Alizapride;N-(1-Allyl-2-pyrrolidinylmethyl)-6-methoxy-1H-benzotriazole-5-carboxamide;

 

Alizapride Synthetic route

59338-93-1

alizapride

114614-65-2

N-<(1-allyl-2-pyrrolidinyl)methyl>-6-hydroxy-1H-benzotriazole-5-carboxamide

Conditions
ConditionsYield
With sodium hydride; ethanethiol In N,N-dimethyl-formamide at 100 - 105℃; for 1.5h;46%
59338-93-1

alizapride

59338-92-0

6-methoxy-1H-benzotriazole-5-carboxylic acid

Conditions
ConditionsYield
With hydrogenchloride In water at 80℃; Thermodynamic data; Kinetics; Rate constant; hydrolysis constants by the action of 1M NaOH(aq.), t0.5, other temperatures, ΔG(excit.);
59338-93-1

alizapride

114614-67-4

N-<(1-allyl-2-pyrrolodinyl)methyl>-6-(1-methyl-2-oxopropoxy)-1H-benzotriazole-5-carboxamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 46 percent / sodium hydride, ethanethiol / dimethylformamide / 1.5 h / 100 - 105 °C
2: 2.) K2CO3, NaI / 1.) DMF, 3 h, 2.) room temperature, 16 h
3: 19 percent / aq. HCl / methanol / 0.17 h / 60 °C
View Scheme
59338-93-1

alizapride

114614-66-3

5-[(1-Allyl-pyrrolidin-2-ylmethyl)-carbamoyl]-6-(1-methyl-2-oxo-propoxy)-benzotriazole-1-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 46 percent / sodium hydride, ethanethiol / dimethylformamide / 1.5 h / 100 - 105 °C
2: 2.) K2CO3, NaI / 1.) DMF, 3 h, 2.) room temperature, 16 h
View Scheme

Alizapride Specification

The CAS register number of Alizapride is 59338-93-1. It also can be called as N-(1-Allyl-2-pyrrolidinylmethyl)-6-methoxy-1H-benzotriazole-5-carboxamide and the IUPAC name about this chemical is 6-methoxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-2H-benzotriazole-5-carboxamide. The molecular formula about this chemical is C16H21N5O2 and molecular weight is 315.37. Classification code about this chemical are Antiemetics, Autonomic Agents, Central Nervous System Agents, Drug / Therapeutic Agent, Gastrointestinal Agents, Human Data and Peripheral Nervous System Agents. This chemical is a dopamine antagonist with prokinetic and antiemetic effects used in the treatment of nausea and vomiting, including postoperative nausea and vomiting.

Physical properties about Alizapride are: (1)ACD/LogP: 0.59; (2)ACD/LogD (pH 5.5): -2.13; (3)ACD/LogD (pH 7.4): -0.9; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.62; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 63.49Å2; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 88.72 cm3; (14)Molar Volume: 257.6 cm3; (15)Polarizability: 35.17x10-24cm3; (16)Surface Tension: 53.7 dyne/cm; (17)Enthalpy of Vaporization: 86.81 kJ/mol; (18)Boiling Point: 580.3 °C at 760 mmHg; (19)Vapour Pressure: 1.84E-13 mmHg at 25°C.

Uses of N-(1-Allyl-2-pyrrolidinylmethyl)-6-methoxy-1H-benzotriazole-5-carboxamide: it can be used to produce N-[(1-allyl-2-pyrrolidinyl)methyl]-6-hydroxy-1H-benzotriazole-5-carboxamide at temperature of 100 - 105 ℃. This reaction will need reagent sodium hydride, ethanethiol and solvent dimethylformamide with reaction time of 90 min. The yield is about 46%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2cc1nnnc1cc2OC)NCC3N(C\C=C)CCC3
(2)InChI: InChI=1/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
(3)InChIKey: KSEYRUGYKHXGFW-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
(5)Std. InChIKey: KSEYRUGYKHXGFW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TDLo intravenous 14mg/kg/10H-I (14mg/kg) BEHAVIORAL: HEADACHE

VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION		 New England Journal of Medicine. Vol. 312, Pg. 1125, 1985.
 

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