DHFR-IN-3 is a dihydrofolate reductase (DHFR) inhibitor (antagonist) with IC50s of 19 μM and 12 μM for rat liver and P. carinii DHFR, respectively.

Physicochemical Properties

Molecular Formula	C8H7BRN4
Molecular Weight	239.0720
Exact Mass	237.985
CAS #	137553-43-6
PubChem CID	456247
Appearance	White to off-white solid powder
Density	1.8±0.1 g/cm3
Boiling Point	509.4±58.0 °C at 760 mmHg
Melting Point	255-256°C
Flash Point	261.9±32.3 °C
Vapour Pressure	0.0±1.3 mmHg at 25°C
Index of Refraction	1.811
LogP	1.73
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Complexity	189
Defined Atom Stereocenter Count	0
InChi Key	YPWBLOIRVSSESG-UHFFFAOYSA-N
InChi Code	InChI=1S/C8H7BrN4/c9-4-1-2-5-6(3-4)12-8(11)13-7(5)10/h1-3H,(H4,10,11,12,13)
Chemical Name	7-bromoquinazoline-2,4-diamine
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Structure-activity and structure-selectivity studies on diaminoquinazolines and other inhibitors of Pneumocystis carinii and Toxoplasma gondii dihydrofolate reductase. Antimicrob Agents Chemother. 1995 Jan;39(1):79-86.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~418.29 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (10.46 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (10.46 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (10.46 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.1829 mL	20.9144 mL	41.8288 mL
	5 mM	0.8366 mL	4.1829 mL	8.3658 mL
	10 mM	0.4183 mL	2.0914 mL	4.1829 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.