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Basic Information

Molecular Structure:
CAS No.:	315-30-0
Name:	Allopurinol
Article Data:	25

Formula:	C₅H₄N₄O
Molecular Weight:	136.113
Synonyms:	4H-Pyrazolo(3,4-d)pyrimidin-4-one;Hexanuret;Apulonga;1H-Pyrazolo(3,4-d)pyrimidin-4-ol;Zyloric;4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine;Lopurin;Monarch;Takanarumin;Dabrosin;Uricemil;Suspendol;2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,6-trien-5-one;BW 56-158;Urbol;1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one;Alositol;Allozym;Foligan;Milurit;Apurin;Alopurinol [INN-Spanish];Allopurinolum [INN-Latin];Allopurinol (JP14/USP);1, 5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one;4-Hydroxypyrazolyl(3,4-d)pyrimidine;Dura Al;Zyloprim (TN);Urtias 100;Ailural;4H-Pyrazolo[3, 4-d]pyrimidin-4-one, 1,5-dihydro-;Urolit;4-Hydroxypyrazolyl[3, 4-d]pyrimidine;4H-Pyrazolo[3,4-d]pyrimidin-4-one,1,5- dihydro-;Epuric;1H-Pyrazolo[3, 4-d]pyrimidin-4-ol;Gotax;4-Hydroxypyrazolo[3,4-d]pyrimidine;Anoprolin;4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine;Aluline;Cellidrin;HPP;4-Hydroxypyrazolol(3,4-d)pyrimidine;Allo-Puren;4-Hydroxypyrazolopyrimidine;Nektrohan;Geapur;
EINECS:	206-250-9
Density:	1.702 g/cm³
Melting Point:	>300 °C(lit.)
Boiling Point:	423.27 °C at 760 mmHg
Flash Point:	209.787 °C
Solubility:	0.35 g/L (25 °C) in water
Appearance:	white to off-white solid
Hazard Symbols:	Xi,T, Xn
Risk Codes:	25-43-36/37/38-20/21/22
Safety:	28-36/37-45-36/37/39-26-24-36
Transport Information:	UN 2811 6.1/PG 3
PSA:	74.43000
LogP:	-0.35380

Synthetic route

: 64-18-6
formic acid

: 25229-97-4
2-cyano-3-morpholinoacrylamide

: 77287-34-4, 77287-35-5, 60100-09-6
formamide

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

Conditions

Conditions	Yield
Stage #1: 2-cyano-3-morpholinoacrylamide With hydrazine hydrate In water at 90 - 100℃; Stage #2: formic acid; formamide at 100 - 170℃;	96%

...Expand

: 90914-36-6
3-methylthio-4-hydroxypyrazolo<3,4-d>pyrimidine

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

Conditions

Conditions	Yield
nickel In ethanol for 40h; Heating;	66%

: 1-({[4-(morpholinomethyl)-benzoyl]oxy}methyl)allopurinol

A: 50-00-0
formaldehyd

B: 62642-62-0
4-(morpholinomethyl)benzoic acid

C: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

Conditions

Conditions	Yield
In water at 37℃; Product distribution; phosphate buffer pH=7.4, human plasma; other N-subst. N-<<<(aminomethyl)benzoyl>oxy>methyl> drug derivatives; time course of the reaction;

...Expand

: 77287-34-4, 77287-35-5, 60100-09-6
formamide

: 29097-00-5
3-amino-1H-pyrazole-4-carboxylic acid methyl ester

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

Conditions

Conditions	Yield
at 155℃; for 11h; Temperature;

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: allopurinol sodium

Conditions

Conditions	Yield
With sodium hydroxide In water at 15 - 30℃; for 1h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;	81.8%

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: 144750-83-4
5-Iodo-4(3H)-oxo-7H-pyrazolo<3,4-d>pyrimidine

Conditions

Conditions	Yield
With N-iodo-succinimide In N,N-dimethyl-formamide at 110℃; for 18h;	81%

: 695-96-5
2-bromo-4-chlorophenol

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: 4-chloro-2-[pyrazolo[3,4-d]pyrimidine-4-yloxy]phenol

Conditions

Conditions	Yield
With caesium carbonate; copper(l) chloride In 1-methyl-pyrrolidin-2-one for 0.0833333h; Ullmann ether synthesis; microwave irradiation;	80%

: 15529-49-4, 41756-81-4
tris(triphenylphosphine)ruthenium(II) chloride

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: C46H38Cl2N8O2P2Ru

Conditions

Conditions	Yield
In methanol; dichloromethane for 4h; Schlenk technique; Reflux;	80%

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: 5399-92-8
4-chloro-1H-pyrazolo[3,4-d]pyrimidine

Conditions

Conditions	Yield
With N,N-dimethyl-formamide; trichlorophosphate for 12h; Reflux;	76%
With trichlorophosphate In N,N-dimethyl-aniline for 1h; Reflux;	72%
With trichlorophosphate In N,N-dimethyl-aniline at 80℃; for 2h;	70%

: 88496-72-4
RuCl2(1,4-bis(diphenylphosphino)butane)(PPh3)

: 315-30-0
4-hydroxypyrazolo(3,4-d)pyrimidine

: C38H36Cl2N8O2P2Ru

Conditions

Conditions	Yield
In methanol; dichloromethane at 20℃; for 0.5h; Schlenk technique;	70%

Raw Materials

Downstream Products

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Chemistry

Molecular Structure of Allopurinol (CAS NO.315-30-0):

Molecular Formula: C₅H₄N₄O
Formula Weight: 136.11
Melting point: >300 ^°C(lit.)
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 0
Polar Surface Area: 74.69 Å²
Index of Refraction: 1.816
Molar Refractivity: 34.684 cm³
Molar Volume: 79.973 cm³
Surface Tension: 126.431 dyne/cm
Flash Point: 209.787 °C
Enthalpy of Vaporization: 70.382 kJ/mol
Boiling Point: 423.27 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Water Solubility: 0.35 g/L (25^°C)
Index of Refraction: 1.902
Density: 1.89 g/cm³InChI
InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
Smiles
c12c(ncnc1O)[nH]nc2
EINECS: 206-250-9
Product Categories: Pyrimidine; Miscellaneous Natural Products; Heterocyclic Compounds; Antitumors for Research and Experimental Use; Chemical Reagents for Pharmacology Research; Biochemistry; Nucleobases and their analogs; Nucleosides, Nucleotides & Related Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Fused Ring Systems;API's; Miscellaneous Enzyme

Uses

Allopurinol (CAS NO.315-30-0) is a drug commonly used in treatment of hyperuricemia and chronic gout. Also used to prevent tumor lysis with certain types of cancer.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
man	TDLo	oral	21429ug/kg/5D (21.429mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" BLOOD: THROMBOCYTOPENIA	Annals of the Rheumatic Diseases. Vol. 40, Pg. 245, 1981.
man	TDLo	oral	120mg/kg/4W-I (120mg/kg)	BLOOD: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Clinical and Experimental Dermatology. Vol. 19, Pg. 243, 1994.
mouse	LD50	intraperitoneal	214mg/kg (214mg/kg)	BEHAVIORAL: FOOD INTAKE (ANIMAL) BEHAVIORAL: FLUID INTAKE BEHAVIORAL: ATAXIA	Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64, Pg. 108, 1968.
mouse	LD50	oral	78mg/kg (78mg/kg)		Pharmaceutical Chemistry Journal Vol. 7, Pg. 735, 1973.
mouse	LD50	subcutaneous	298mg/kg (298mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 23, Pg. 715, 1981.
rabbit	LD	oral	> 100mg/kg (100mg/kg)		Pharmaceutical Chemistry Journal Vol. 7, Pg. 735, 1973.
rat	LD	oral	> 500mg/kg (500mg/kg)		Pharmaceutical Chemistry Journal Vol. 7, Pg. 735, 1973.
rat	LD50	intraperitoneal	900mg/kg (900mg/kg)		Advances in Teratology. Vol. 3, Pg. 181, 1968.
rat	LD50	subcutaneous	2450mg/kg (2450mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 11, Pg. 763, 1969.
women	LDLo	oral	88mg/kg/22D-I (88mg/kg)	BLOOD: LEUKOPENIA	Annals of the Rheumatic Diseases. Vol. 40, Pg. 245, 1981.
women	TDLo	oral	42mg/kg/7D-I (42mg/kg)	KIDNEY, URETER, AND BLADDER: OTHER CHANGES SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	American Journal of Medicine. Vol. 76, Pg. 47, 1984

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Human poison by ingestion. Poison experimentally by intraperitoneal and subcutaneous routes. An experimental teratogen. Human systemic effects by ingestion: blood leukopenia, dermatitis, jaundice, muscle weakness, thrombocytopenia. When heated to decomposition it emits toxic fumes of NO_x. An FDA proprietary drug used as a xanthine oxidase inhibitor.
Hazard Codes of Allopurinol (CAS NO.315-30-0): Toxic T, Irritant Xi, Harmful Xn
Risk Statements: 25-43-36/37/38-20/21/22
R25: Toxic if swallowed.
R43: May cause sensitization by skin contact.
R36/37/38: Irritating to eyes, respiratory system and skin.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 28-36/37-45-36/37/39-26-24-36
S28: After contact with skin, wash immediately with plenty of soap-suds.
S36/37: Wear suitable protective clothing and gloves.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S24: Avoid contact with skin.
S36: Wear suitable protective clothing.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 2
RTECS: UR0785000
HazardClass: 6.1
PackingGroup: III

Specification

Allopurinol , with CAS number of 315-30-0, can be called 4-Hydroxypyrazol[3,4-D]pyrimidine ; 1H-pyrazolo[3,4-d]pyrimidin-4-ol (IM OCS) ; 1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one ; 4-Hydroxypyrazolo(3,4-d)pyrimidine ; 1H-Pyrazolo[3,4-d]pyrimidin-4-ol ; 4-Hydroxypyrazolopyrimidine . Allopurinol (CAS NO.315-30-0) is very slightly soluble in cold water. Insoluble in diethyl ether. It is very slightly soluble in alcohol.