CAS No.59338-93-1,Alizapride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59338-93-1
Name:	Alizapride

Formula:	C₁₆H₂₁N₅O₂
Molecular Weight:	315.375
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;
EINECS:	261-710-6
Density:	1.224 g/cm³
Melting Point:	3360°C
Boiling Point:	580.3 °C at 760 mmHg
Flash Point:	304.8 °C
Appearance:	COA
PSA:	83.14000
LogP:	1.67550

Synthetic route

: 59338-93-1
alizapride

: 114614-65-2
N-<(1-allyl-2-pyrrolidinyl)methyl>-6-hydroxy-1H-benzotriazole-5-carboxamide

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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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 C₁₆H₂₁N₅O₂and 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.