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Xanthinol nicotinate (437-74-1)

Identification
Name:Xanthinol nicotinate
Synonyms:Landrina 300;Complamex;Complamin;7-[2-hydroxy-3-(2-hydroxyethyl-methyl-amino)propyl]-1,3-dimethyl-purine-2,6-dione; pyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, compd. with 3, 7-dihydro-7-[2-hydroxy-3-[ (2-hydroxyethyl)methylamino]propyl]-1, 3-dimethyl-1H-purine-2,6-dione (1:1);Nicotinato de xantinol [INN-Spanish];SK 331A;Complamin retard;Stenalgil;Sadamine;Methoxylin, compd. with nicotinic acid;Vedrin;Xanthinol niacinate [USAN];Sadamin;Xantinoli nicotinas [INN-Latin];
CAS:437-74-1
EINECS: 207-115-7
Molecular Formula: C13H21N5O4•C6H5NO2
Molecular Weight: 434.44634
InChI: InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
Molecular Structure: (C13H21N5O4•C6H5NO2) Landrina 300;Complamex;Complamin;7-[2-hydroxy-3-(2-hydroxyethyl-methyl-amino)propyl]-1,3-dimethyl-pu...
Properties
Density:g/cm3
Stability:Stable at normal temperatures and pressures.
Water Solubility:soluble in water and acetic acid glacial , slightly soluble in the chloroform and anhydrous ethanol
Solubility:soluble in water and acetic acid glacial , slightly soluble in the chloroform and anhydrous ethanol
Appearance:White crystalline powder
Specification:

The xanthinol nicotinate , with the CAS register number 437-74-1, has the systematic name of pyridine-3-carboxylic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1) , and it has other names as 7-[2-hydroxy-3-(2-hydroxyethyl-methyl-amino)propyl]-1,3-dimethyl-purine-2,6-dione pyridine-3-carboxylic acid ; XANTINOL NICOTINATE ; XANTHINOL NICOTINATE ; 7-(2-hydroxy-3-((2-hydroxyethyl)methylamino)propyl)theophyllinecompd.withn ; 7-(3-(n-(2-hydroxyethyl)amino)-2-hydroxypropyl)thiophyllinenicotinate ; 7-[3-[(2-Hydroxyethyl)methylamino]-2-hydroxypropyl]theophyllinenicotinate ; amino)propyl)-1,3-dimethyl-1h-purine-2,6-dione ; angiomin .

The physical properties of this chemcial are as followings: (1)ACD/LogP:  -0.20 ; (2)ACD/LogD (pH 5.5):  -2.78  ; (3)ACD/LogD (pH 7.4):  -1.09  ; (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):  2.41  ; (8)#H bond acceptors:  9  ; (9)#H bond donors:  2  ; (10)#Freely Rotating Bonds:  8  ; (11)Polar Surface Area:  80.14 ; (12)Flash Point:  310.2 °C  ; (13)Enthalpy of Vaporization:  92.5 kJ/mol  ; (14)Boiling Point:  589.3 °C at 760 mmHg  ; (15)Vapour Pressure:  9.89E-15 mmHg at 25°C .

This is a kind of white crystalline powder and is soluble in water and acetic acid glacial , slightly soluble in the chloroform and anhydrous ethanol. As for its usage, it is usually used in Ischemic Cerebrovascular Disease, and sequel of apoplexy, such as cerebral thrombosis. Besides, it could be made vasodilator in many diseases, such as minimal brain dysfunction. If you need more safety information, you could refer to WGK Germany  2.

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 intravenous 900mg/kg (900mg/kg)   Pharmaceutical Chemistry Journal Vol. 20, Pg. 286, 1986.
mouse LD50 intravenous 673mg/kg (673mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 21, Pg. 291, 1986.
mouse LD50 oral 17350mg/kg (17350mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 601, 1975.
mouse LD50 subcutaneous 4260mg/kg (4260mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 601, 1975.
rabbit LD50 intravenous 500mg/kg (500mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 601, 1975.
rat LD50 intraperitoneal 3010mg/kg (3010mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS		 Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 15, Pg. 424, 1968.
rat LD50 intravenous 690mg/kg (690mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 601, 1975.
rat LD50 oral 14130mg/kg (14130mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 9, Pg. 601, 1975.
rat LD50 subcutaneous 4061mg/kg (4061mg/kg)   Toho Igakkai Zasshi. Journal of Medical Society of Toho University. Vol. 15, Pg. 424, 1968.

Usage:Peripheral vasodilator.
Safety Data
 

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