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Allopurinol
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Name

Allopurinol

 EINECS 206-250-9
CAS No. 315-30-0 Density 1.702 g/cm3
PSA 74.43000 LogP -0.35380
Solubility 0.35 g/L (25 °C) in water Melting Point >300 °C(lit.)
Formula C5H4N4O Boiling Point 423.27 °C at 760 mmHg
Molecular Weight 136.113 Flash Point 209.787 °C
Transport Information UN 2811 6.1/PG 3 Appearance white to off-white solid
Safety 28-36/37-45-36/37/39-26-24-36 Risk Codes 25-43-36/37/38-20/21/22
Molecular Structure Molecular Structure of 315-30-0 (Allopurinol) Hazard Symbols IrritantXi,ToxicT, HarmfulXn
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;

Article Data 25

Allopurinol 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
ConditionsYield
Stage #1: 2-cyano-3-morpholinoacrylamide With hydrazine hydrate In water at 90 - 100℃;
Stage #2: formic acid; formamide at 100 - 170℃;		96%
90914-36-6

3-methylthio-4-hydroxypyrazolo<3,4-d>pyrimidine

315-30-0

4-hydroxypyrazolo(3,4-d)pyrimidine

Conditions
ConditionsYield
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
ConditionsYield
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;
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
ConditionsYield
at 155℃; for 11h; Temperature;
315-30-0

4-hydroxypyrazolo(3,4-d)pyrimidine

allopurinol sodium

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

Allopurinol Chemical Properties

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/cm3
InChI
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

Allopurinol 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.

Allopurinol 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

Allopurinol Consensus Reports

Reported in EPA TSCA Inventory.

Allopurinol 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 NOx. An FDA proprietary drug used as a xanthine oxidase inhibitor.
Hazard Codes of Allopurinol (CAS NO.315-30-0): ToxicT,IrritantXi,HarmfulXn
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

Allopurinol 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.

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