Alizapride CAS NO.59338-93-1

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: 63.49Ų; (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-

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: 63.49Ų; (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-