Allopurinol CAS#: 315-30-0; ChemWhat Code: 1411684

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameAllopurinol
IUPAC Name1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Molecular Structurestructure of Allopurinol CAS 315-30-0
CAS Registry Number 315-30-0
EINECS Number206-250-9
MDL NumberMFCD00599413
Synonymsallopurinol
315-30-0
1H-Pyrazolo[3,4-d]pyrimidin-4-ol
Zyloprim
Lopurin
Zyloric
Suspendol
Atisuril
Bleminol
Caplenal
Takanarumin
Uripurinol
Embarin
4-Hydroxypyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one
Allopurinolum
1H-Pyrazolo(3,4-d)pyrimidin-4-ol
4-Hydroxypyrazolopyrimidine
4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine
1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one
4-Hydroxy-3,4-pyrazolopyrimidine
4-Hydroxypyrazolo(3,4-d)pyrimidine
Alopurinol [INN-Spanish]
Allopurinolum [INN-Latin]
2H-Pyrazolo[3,4-d]pyrimidin-4-ol
1H-pyrazolo[3,4-d]pyrimidin-4(2H)-one
4-Hydroxypyrazolyl(3,4-d)pyrimidine
4H-Pyrazolo(3,4-d)pyrimidin-4-one
4′-Hydroxypyrazolol(3,4-d)pyrimidine
180749-09-1
1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one
4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-
1,5-Dihydropyrazolo[3,4-d]pyrimidin-4-one
MFCD00599413
HSDB 3004
EINECS 206-250-9
UNII-63CZ7GJN5I
NSC-101655
63CZ7GJN5I
SMR000059083
4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine
ALLOPURINOL SODIUM
ATH008
1H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro- (9CI)
1H,2H,4H-pyrazolo[3,4-d]pyrimidin-4-one
1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
DTXSID4022573
NSC1390
Allopurinol [USAN:INN:BAN:JAN]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,2-dihydro-
NSC101655
9002-17-9
Allopurinol
NCGC00015094-02
NCGC00094580-04
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,5-dihydro- (9CI)
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 2,7-dihydro- (9CI)
Allohexal
BW 56158
BW-56158
1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
1,5-Dihydro-pyrazolo[3,4-d]pyrimidin-4-one
A 8003
DTXCID502573
4H-Pyrazolo[3, 1,5-dihydro-
Jenapurinol
Rimapurinol
Allohexan
Alloprin
Allopurin
Allorin
Allpargin
Capurate
Novopurol
Pureduct
Tipuric
Uribenz
Uridocid
WLN: T56 BMN GN INJ FQ
Xanthomax
Xanturic
Roucol
Zygout
Apo-Allopurinol
Xanthine oxidase
4-Hydroxypyrazolyl[3,4-d]pyrimidine
Pan Quimica
4′-Hydroxypyrazolol[3,4-d]pyrimidine
CAS-315-30-0
SR-05000001983
Hexanurat
Uricto
Quimica, Pan
Allohexal (TN)
4-Hydroxypyrazol[3,4-D]pyrimidine
Prestwick_511
Xanthomax-100
Xanthomax-300
4H-Pyrazolo[3,4-d]pyrimidin-4-one,1,2-dihydro-
Zyloric-300
Allopurinol (Zyloprim)
Spectrum_000026
ALLOPURINOL [MI]
Opera_ID_1680
Lopac-A-8003
1,4-d]pyrimidin-4-one
SCHEMBL4627
ALLOPURINOL [MART.]
CHEMBL1467
NCIOpen2_001825
Lopac0_000102
ALLOPURINOL [USP-RS]
ALLOPURINOL [WHO-DD]
ALLOPURINOL [WHO-IP]
BSPBio_001798
KBioGR_000550
KBioSS_000386
MLS001148183
US9138393, Allopurinol
US9144538, Allopurinol
DivK1c_000685
SPECTRUM1500108
SPBio_000056
ALLOPURINOLUM [WHO-IP]
GTPL6795
SCHEMBL1128219
Allopurinol (JP17/USP/INN)
BDBM35440
HMS502C07
KBio1_000685
KBio2_000386
KBio2_002954
KBio2_005522
KBio3_001298
ALLOPURINOL [EP IMPURITY]
ALLOPURINOL [ORANGE BOOK]
NINDS_000685
ALLOPURINOL [EP MONOGRAPH]
BDBM181133
HMS1920A15
Pharmakon1600-01500108
ALLOPURINOL [USP MONOGRAPH]
Allopurinol [USAN:BAN:INN:JAN]
AMY18272
BCP26973
DRG-0056
DUZALLO COMPONENT ALLOPURINOL
H-Pyrazolo(3,4-d)pyrimidin-4-ol
HY-B0219
STR05189
Tox21_110082
4-Hydroxy-pyrazolo[3,4-d]pyrimidin
AC-019
BBL009959
BDBM50016784
BDBM50140241
CCG-38916
NSC755858
s1630
SC1118
SC2251
STK378584
STK711106
AKOS000267490
Tox21_110082_1
Allopurinol, xanthine oxidase inhibitor
TS-00028
SBI-0050090.P004
2H-Pyrazolo[3,4-d]pyrimidin-4-ol (9CI)
A0907
EU-0100102
SW199406-4
1,5-dihydropyrazolo[3,4-d]-pyrimidin-4-one
EN300-34144
VU0611037-1
BIM-0061756.0001
4h-pyrazolo[3,4-d]pyrimidin-4-one,1,7-dihydro-
AB-323/25048497
Allopurinol (4-Hydroxypyrazolo[3,4-d]pyrimidine)
Q412486
SR-01000075595
1,5-Dihydro-4H-pyrazolo-nu[3,4-d]pyrimidin-4-one
4H-pyrazolo[3,4-d]pyrimidin-4-one, 1,7-dihydro-
J-504736
SR-01000075595-1
SR-05000001983-1
SR-05000001983-2
W-106892
4H-pirazolo [3,4-d] pirimidina-4-ona, 1,5-dihidro-
F2173-0394
F3329-0375
Z104486670
Allopurinol, British Pharmacopoeia (BP) Reference Standard
Allopurinol, European Pharmacopoeia (EP) Reference Standard
Allopurinol, United States Pharmacopeia (USP) Reference Standard
1,5-Dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one Synonym: Allopurinol
Allopurinol, Pharmaceutical Secondary Standard; Certified Reference Material
1H-Pyrazolo[3,4-d]pyrimidin-4-ol;1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
184856-42-6
Molecular FormulaC5H4N4O
Molecular Weight136.11
InChIInChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChI KeyOFCNXPDARWKPPY-UHFFFAOYSA-N
Canonical SMILESC1=NNC2=C1C(=O)NC=N2  
Patent Information
Patent IDTitlePublication Date
US2001/53373Process and device for producing liquid dosage formulations of medicinal compounds on demand from tablets and capsules2001

Physical Data

AppearanceOff-white powder
Melting Point, °C
350 – 360
350
297 – 299
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
AdsorptionH2O, HCl37cross-linked insoluble polyvinylpyrrolidone
ChemisorptionH2O37cross-linked insoluble polyvinylpyrrolidone
ChemisorptionH2O, HCl37cross-linked insoluble polyvinylpyrrolidone

Spectra

Description (IR Spectroscopy)
Spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrum210 – 330 nm
SpectrumH2O200 – 280 nm
Absorption maximaH2O251
SpectrumH2O240 – 280 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Allopurinol CAS#: 315-30-0

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;

Experimental Procedure
A mixture of allopurinol (2.00 g, 14.69 mmol) and N,N-dimethylaniline (2.00 g, 16.52 mmol) wasstirred in POCl3 (25 mL) at 80 °C for 2 h. The reaction mixture was diluted with water (35 mL), andextracted with ethyl acetate. The organic layer was washed with water and the organic phase wasconcentrated to dryness, and the residue was purified by column chromatography on silica gel using4:1.5 petroleum ether/ethyl acetate as eluent to give 2; white flake solid, 70 % yield.		70%

Safety and Hazards

No data available

Other Data

TransportationUnder room temperature away from light
HS Code
StorageUnder room temperature away from light
Shelf Life5 years
Market Price
Druglikeness
Lipinski rules component
Molecular Weight136.113
logP0.905
HBA4
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)74.69
Rotatable Bond (RotB)0
Matching Veber Rules2
Quantitative Results
1 of 800Comment (Pharmacological Data)Bioactivities present
ReferenceCompositions suitable for the treatment of damage caused by ischemia/reperfusion or oxidative stress
2 of 800Comment (Pharmacological Data)Bioactivities present
ReferenceFUSED BICYCLIC NATURAL COMPOUNDS AND THEIR USE AS INHIBITORS OF PARP AND PARP-MEDIATED INFLAMMATORY PROCESSES
3 of 800Comment (Pharmacological Data)Bioactivities present
ReferencePROTEIN KINASE C ZETA INHIBITION TO TREAT VASCULAR PERMEABILITY
Use Pattern
Allopurinol CAS#: 315-30-0 is an intermediate in pesticides and dyes; pesticide raw materials; analytical reagents.

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Caming Pharmaceutical Ltdhttp://www.caming.com/
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