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 (trimethoprim)
• 5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine
• 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

• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
Inp	[2564.00; 2574.00]
Inp	2574.00		NIST
Inp	2564.00		NIST
Inp	2564.00		NIST
Tfus	420.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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
• 2-Propanol + Trimethoprim
• Trimethoprim + Water
• Acetonitrile + Trimethoprim
• Ethanol + Trimethoprim + Water
• 2-Propanol + 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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