Phthalide is a promising chemical scaffold with potent anti-inflammatory activities. Phthalide may be utilized to prepare a variety of phthalate analogues such as anti-inflammatory agents, antibacterial agents, and antioxidants.

Physicochemical Properties

Molecular Formula	C8H6O2
Molecular Weight	134.13
Exact Mass	134.036
CAS #	87-41-2
PubChem CID	6885
Appearance	Solid powder
Density	1.3±0.1 g/cm3
Boiling Point	290.0±0.0 °C at 760 mmHg
Melting Point	71-74 °C(lit.)
Flash Point	124.8±22.2 °C
Vapour Pressure	0.0±0.6 mmHg at 25°C
Index of Refraction	1.585
LogP	0.99
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	10
Complexity	153
Defined Atom Stereocenter Count	0
InChi Key	WNZQDUSMALZDQF-UHFFFAOYSA-N
InChi Code	InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Chemical Name	3H-2-benzofuran-1-one
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]. Novel phthalide derivatives: Synthesis and anti-inflammatory activity in vitro and in vivo. Eur J Med Chem. 2020 Nov 15;206:112722. [2]. Antimicrobial drimane - phthalide derivatives from Hypoxylon fendleri BCC32408. Fitoterapia. 2019 Oct;138:104353. [3]. Synthesis of phthalide derivatives and evaluation on their antiplatelet aggregation and antioxidant activities. J Asian Nat Prod Res. 2020 Dec;22(12):1176-1187.

Additional Infomation

2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans. Phthalide has been reported in Ligusticum striatum, Angelica sinensis, and Ligusticum chuanxiong with data available.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (745.55 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (18.64 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 (18.64 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 (18.64 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	7.4555 mL	37.2773 mL	74.5545 mL
	5 mM	1.4911 mL	7.4555 mL	14.9109 mL
	10 mM	0.7455 mL	3.7277 mL	7.4555 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.