4-Nitrocatechol is a potent lipoxygenase inhibitor.

Physicochemical Properties

Molecular Formula	C6H5NO4
Molecular Weight	155.1082
Exact Mass	155.021
CAS #	3316-09-4
PubChem CID	3505109
Appearance	Light brown to yellow solid powder
Density	1.6±0.1 g/cm3
Boiling Point	358.2±32.0 °C at 760 mmHg
Melting Point	173-177 °C(lit.)
Flash Point	168.8±13.6 °C
Vapour Pressure	0.0±0.8 mmHg at 25°C
Index of Refraction	1.668
LogP	1.68
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	11
Complexity	155
Defined Atom Stereocenter Count	0
InChi Key	XJNPNXSISMKQEX-UHFFFAOYSA-N
InChi Code	InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Chemical Name	4-nitrobenzene-1,2-diol
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

ADME/Pharmacokinetics	Metabolism / Metabolites 4-nitrocatechol (4NC) is a known human metabolite of 4-Nitrophenol.
References	[1]. Soybean lipoxygenase-3 in complex with 4-nitrocatechol. Acta Crystallogr D Biol Crystallogr. 2004 Mar;60(Pt 3):613-5.
Additional Infomation	4-nitrocatechol is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate. 4-Nitrocatechol has been reported in Homo sapiens with data available.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~644.70 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (16.12 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 (16.12 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	6.4470 mL	32.2352 mL	64.4704 mL
	5 mM	1.2894 mL	6.4470 mL	12.8941 mL
	10 mM	0.6447 mL	3.2235 mL	6.4470 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.