Chemical Properties of Allopurinol (CAS 315-30-0)

InChI

InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

InChI Key

OFCNXPDARWKPPY-UHFFFAOYSA-N

Formula

C5H4N4O

SMILES

O=c1[nH]cnc2[nH]ncc12

Molecular Weight¹

136.11

CAS

315-30-0

Other Names

• 1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one
• 1H-Pyrazolo[3,4-d]Pyrimidin-4-ol
• 4'-Hydroxypyrazolol(3,4-d)pyrimidine
• 4-HPP
• 4-Hydroxy-1H-pyrazolo[3,4-d]pyrimidine
• 4-Hydroxy-3,4-pyrazolopyrimidine
• 4-Hydroxypyrazolo[3,4-d]pyrimidine
• 4-Hydroxypyrazolopyrimidine
• 4-Hydroxypyrazolyl(3,4-d)pyrimidine
• 4H-Pyrazolo(3,4-d)pyrimidin-4-one
• 4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-
• AL-100
• Adenock
• Ailural
• Allopur
• Allopurinol(I)
• Allozym
• Allural
• Aloral
• Alositol
• Aluline
• Anoprolin
• Anzief
• Apurin
• Apurol
• Atisuril
• B. W. 56-158
• BW 56-158
• Bleminol
• Bloxanth
• Caplenal
• Cellidrin
• Cosuric
• Dabrosin
• Dabroson
• Embarin
• Epidropal
• Foligan
• Geapur
• Gichtex
• Gotax
• HPP
• Hamarin
• Hexanurat
• Ketanrift
• Ketobun-A
• Ledopur
• Lopurin
• Lysuron
• Milurit
• Miniplanor
• Monarch
• NSC-1390
• Nektrohan
• Progout
• Remid
• Riball
• Sigapurol
• Suspendol
• Takanarumin
• Urbol
• Uricemil
• Uriprim
• Uripurinol
• Uritas
• Urobenyl
• Urolit
• Urosin
• Urtias
• Xanturat
• Zyloprim
• Zyloric

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5115		Relay (... Calculated Property
ΔfG°	194.93	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	91.22	kJ/mol	Relay (... Calculated Property
ΔvapH°	101.56	kJ/mol	Relay (... Calculated Property
IE	9.20	eV	Relay (... Calculated Property
log10WS	[-2.45; -2.23]
log10WS	-2.45		Rytting...
log10WS	-2.23		Aq. Sol...
log10WS	-2.27		Estimat...
logPoct/wat	-1.318		Crippen Calculated Property
McVol	88.180	ml/mol	McGowan Calculated Property
Pc	6727.75	kPa	Relay (... Calculated Property ⚠️
Inp	882.00		NIST
Tboil	614.20	K	Relay (... Calculated Property
Tc	941.70	K	Relay (... Calculated Property
Tfus	602.73	K	Relay (... Calculated Property
Vc	0.332	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Allopurinol.

Mixtures

• Allopurinol + Formamide, N,N-dimethyl- + Water
• Allopurinol + 2-Pyrrolidinone, 1-methyl- + Water
• Isopropyl Alcohol + Allopurinol + Water
• Allopurinol + Ethanol + Water
• Choline chloride + Allopurinol + Glycerin
• Choline chloride + Allopurinol + 1,2-Ethanediol
• Allopurinol + Methyl Alcohol
• Allopurinol + Ethanol
• Isopropyl Alcohol + Allopurinol
• 1-Propanol + Allopurinol
• Allopurinol + 1-Butanol
• Allopurinol + Acetone
• Acetonitrile + Allopurinol
• Allopurinol + Formamide, N,N-dimethyl-
• Allopurinol + Water
• Allopurinol + 1-Hexanol
• 2-Butanone + Allopurinol
• Allopurinol + 2-Pyrrolidinone, 1-methyl-
• Allopurinol + 1,4-Dioxane
• Allopurinol + Cyclohexane

Find more mixtures with Allopurinol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Solubility modelling, solvent effect and preferential solvation of allopurinol in aqueous co-solvent mixtures of ethanol, isopropanol, N,N-dimethylformamide and 1-methyl-2-pyrrolidone
• Solubility modelling and thermodynamic properties of allopurinol in aqueous solutions of four deep eutectic solvents
• Solubility Modeling and Solvent Effects of Allopurinol in 15 Neat Solvents
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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