Chemical Properties of Trimethoprim (CAS 738-70-5)

InChI

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChI Key

IEDVJHCEMCRBQM-UHFFFAOYSA-N

Formula

C14H18N4O3

SMILES

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

Molecular Weight¹

290.32

CAS

738-70-5

Other Names

• 2,4-Diamino-5-(3',4',5'-trimethoxybenzyl)pyrimidine
• 2,4-Diamino-5-(3,4,5-Trimethoxybenzyl)pyrimidine
• 2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-
• 5-(3,4,5-Trimethoxybenzyl)-2,4-diaminopyrimidine
• 5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine
• 5-[(3,4,5-Trimethoxyphenyl)methyl]-2,4-pyrimidinediamine (trimethoprim)
• BW 56-72
• Bactramin
• Instalac
• Monoprim
• Monotrim
• Monotrimin
• NIH 204
• NSC-106568
• Proloprim
• Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-
• Syraprim
• Tiempe
• Trimanyl
• Trimethioprim
• Trimethopriom
• Trimetoprim
• Trimogal
• Trimopan
• Trimpex
• Triprim
• Uretrim
• Veltrim
• Wellcoprim

• 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 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.
• 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	0.9123		Relay (1.0) Calculated Property
ΔfG°	191.35	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-212.95	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	129.05	kJ/mol	Relay (1.0) Calculated Property
IE	7.94	eV	Relay (1.0) Calculated Property
log10WS	-2.95		Aq. Solubility Prediction
logPoct/wat	1.258		Crippen Calculated Property
McVol	218.130	ml/mol	McGowan Calculated Property
Pc	2009.38	kPa	Relay (1.0-beta) Calculated Property
Inp	[2564.00; 2574.00]
Inp	2574.00		NIST
Inp	2564.00		NIST
Inp	2564.00		NIST
Inp	2574.00		NIST
Tboil	668.35	K	Relay (1.0) Calculated Property
Tc	973.84	K	Relay (1.0) Calculated Property
Tfus	423.96	K	Relay (1.0) Calculated Property
Vc	0.792	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[49.80; 53.65]	kJ/mol	[472.90; 474.00]
ΔfusH	49.80	kJ/mol	472.90	NIST
ΔfusH	53.65	kJ/mol	474.00	NIST

Similar Compounds

Find more compounds similar to Trimethoprim.

Mixtures

• Ethanol + Trimethoprim
• Ethyl Acetate + Trimethoprim
• Isopropyl Alcohol + Trimethoprim
• Trimethoprim + Water
• Acetonitrile + Trimethoprim
• Ethanol + Trimethoprim + Water
• Isopropyl Alcohol + Trimethoprim + Water
• Trimethoprim + Methyl Alcohol
• 1-Propanol + Trimethoprim
• 1-Butanol + Trimethoprim
• Acetone + Trimethoprim
• Trimethoprim + Tetrahydrofuran

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 of Trimethoprim in Selected Pure Solvents and (Water + Ethanol/2-Propanol) Mixed-Solvent Systems
• Solubility of Trimethoprim (TMP) in Different Organic Solvents from (278 to 333) K
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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