Chemical Properties of Pyrazinamide (CAS 98-96-4)

InChI

InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)

InChI Key

IPEHBUMCGVEMRF-UHFFFAOYSA-N

Formula

C5H5N3O

SMILES

NC(=O)c1cnccn1

Molecular Weight¹

123.11

CAS

98-96-4

Other Names

• 2-Carbamylpyrazine
• 2-Pyrazinecarboxamide
• Aldinamid
• Aldinamide
• D-50
• Eprazin
• Farmizina
• MK 56
• NCI-C01785
• NSC 14911
• Novamid
• PZA
• Pirazimida
• Pirazinamid
• Pyrafat
• Pyrazine Carboxylamide
• Pyrazineamide
• Pyrazinecarboxamide
• Pyrazinecarboxylic acid amide
• Pyrazinoic acid amide
• T 165
• Tebrazid
• Unipyranamide
• Zinamide

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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.
• I : 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	0.5612		Relay (... Calculated Property
ΔfG°	126.25	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-12.11	kJ/mol	Relay (... Calculated Property
ΔfusH°	[27.10; 28.14]	kJ/mol
ΔfusH°	27.10	kJ/mol	Solutio...
ΔfusH°	28.14	kJ/mol	Solubil...
ΔvapH°	67.95	kJ/mol	Relay (... Calculated Property
IE	9.68	eV	Relay (... Calculated Property
log10WS	[-0.70; -0.67]
log10WS	-0.70		Aq. Sol...
log10WS	-0.67		Estimat...
logPoct/wat	-0.425		Crippen Calculated Property
McVol	89.060	ml/mol	McGowan Calculated Property
Pc	5168.84	kPa	Relay (... Calculated Property ⚠️
Inp	1250.00		NIST
I	[1740.00; 1755.00]
I	1755.00		NIST
I	1740.00		NIST
I	1755.00		NIST
Tboil	536.70	K	Relay (... Calculated Property
Tc	818.25	K	Relay (... Calculated Property
Tfus	[461.42; 463.55]	K
Tfus	463.55	K	Aq. Sol...
Tfus	461.42	K	Ammoniu...
Tfus	462.11	K	Solubil...
Tfus	461.42	K	Solubil...
Tfus	463.00 ± 1.00	K	NIST
Vc	0.329	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Pyrazinamide.

Mixtures

• Toluene + Pyrazinamide + Acetone
• Pyrazinamide + Acetone + Cyclohexane
• Toluene + Pyrazinamide + 1,4-Dioxane
• Pyrazinamide + 1,4-Dioxane + Cyclohexane
• Toluene + Pyrazinamide + Methyl Alcohol
• Pyrazinamide + 1-Octanol
• Pyrazinamide + Water
• Pyrazinamide + Methyl Alcohol
• Pyrazinamide + Ethanol
• 1-Propanol + Pyrazinamide
• Isopropyl Alcohol + Pyrazinamide
• Pyrazinamide + 1-Butanol
• Pyrazinamide + Acetone
• Acetonitrile + Pyrazinamide
• Pyrazinamide + Ethyl Acetate

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
• Ammonium ionic liquids as green solvents for drugs
• Solubility studies on the system of trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]amide) ionic liquid and pharmaceutical and bioactive compounds
• Solubilities of pharmaceutical and bioactive compounds in trihexyl(tetradecyl)phosphonium chloride ionic liquid
• Solubility measurements and thermodynamic modeling of pyrazinamide in five different solvent-antisolvent mixtures
• Solution thermodynamics of pyrazinamide, isoniazid, and p-aminobenzoic acid in buffers and octanol
• Thermodynamic study of solubility for pyrazinamide in ten solvents from T = (283.15 to 323.15) K
• Solubility Data as a Response for a Challenge for Formulation Chemists: Imidazolium-Based Ionic Liquids and Antitubercular Antibiotic Medicines
• Solubility Advantage of Pyrazine-2-carboxamide: Application of Alternative Solvents on the Way to the Future Pharmaceutical Development
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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