Xanthoxylin (Xanthoxyline) is extracted from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antiepileptic properties.

Physicochemical Properties

Molecular Formula	C10H12O4
Molecular Weight	196.1999
Exact Mass	196.073
CAS #	90-24-4
PubChem CID	66654
Appearance	Off-white to pink solid powder
Density	1.2±0.1 g/cm3
Boiling Point	355.1±37.0 °C at 760 mmHg
Melting Point	80-84 °C(lit.)
Flash Point	141.2±20.0 °C
Vapour Pressure	0.0±0.8 mmHg at 25°C
Index of Refraction	1.528
LogP	2.37
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Complexity	204
Defined Atom Stereocenter Count	0
InChi Key	FBUBVLUPUDBFME-UHFFFAOYSA-N
InChi Code	InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
Chemical Name	1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
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

References

[1]. Antispasmodic activity of xanthoxyline derivatives: structure-activity relationships.J Pharm Sci. 1995 Apr;84(4):473-5. [2]. In vitro antifungal evaluation and studies on the mode of action of xanthoxyline derivatives.Arzneimittelforschung. 1999 Dec;49(12):1039-43. [3]. Effect of xanthoxylin on melanin content and melanogenic protein expression in B16F10 melanoma. Asian Biomedicine, 2012, 6(3): 413-422.

Additional Infomation

Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. Xanthoxylin has been reported in Phyllanthus sellowianus, Zanthoxylum piasezkii, and other organisms with data available.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~509.68 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (12.74 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 (12.74 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	5.0968 mL	25.4842 mL	50.9684 mL
	5 mM	1.0194 mL	5.0968 mL	10.1937 mL
	10 mM	0.5097 mL	2.5484 mL	5.0968 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.