POBN (4-POBN) is a cell-penetrating/penetrable, hydrophilic capture agent that may be utilized to detect free radical adducts.

Physicochemical Properties

Molecular Formula	C10H14N2O2
Molecular Weight	194.23
Exact Mass	194.105
CAS #	66893-81-0
PubChem CID	135532295
Appearance	White to off-white solid powder
Density	1.056g/cm3
Boiling Point	409.104ºC at 760 mmHg
Melting Point	183-185ºC(lit.)
Flash Point	201.219ºC
Index of Refraction	1.517
LogP	2.366
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	14
Complexity	213
Defined Atom Stereocenter Count	0
SMILES	[O-]/[N+](=C(/[H])\C1C([H])=C([H])[N+](=C([H])C=1[H])[O-])/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
InChi Key	RNRMWTCECDHNQU-WQLSENKSSA-N
InChi Code	InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-
Chemical Name	N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
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
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

ln Vitro	Only a little residual signal of the POBN radical adduct is seen when POBN (20 mM), sodium formate (100 mM), and bile are combined in the collecting tube with 2,2′-dipyridyl (DP) (5 mM) and bathocuproinedisulfonic acid disodium salt hydrate (BC) (5 mM)[1].
ln Vivo	Rats' bile contained radical adducts identified by electron spin resonance (ESR) spectra one hour following acute intraperitoneal (i.p.) administration of sodium formate (2 g/kg) and POBN (1.5 g/kg)[1].
Animal Protocol	Animal/Disease Models: Fischer male rats (300- 400 g)[1] Doses: 1.5 g/kg (pharmacokinetic/PK Analysis) Route of Administration: Injected simultaneously ip Experimental Results: A strong six-line ESR signal of the POBN radical adduct was detected in the bile of rats after acute sodium formate poisoning.
References	[1]. A E Dikalova, et al. An in vivo ESR spin-trapping study: free radical generation in rats from formate intoxication--role of the Fenton reaction. Proc Natl Acad Sci U S A. 2001 Nov 20;98(24):13549-53.

Solubility Data

Solubility (In Vitro)

H2O: 100 mg/mL (514.85 mM) DMSO: 50 mg/mL (257.43 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (12.87 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 (12.87 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 (12.87 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. Solubility in Formulation 4: 100 mg/mL (514.85 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	5.1485 mL	25.7427 mL	51.4854 mL
	5 mM	1.0297 mL	5.1485 mL	10.2971 mL
	10 mM	0.5149 mL	2.5743 mL	5.1485 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.