Isobavachromene is an anti-bacterial agent.

Physicochemical Properties

Molecular Formula	C20H18O4
Molecular Weight	322.35
Exact Mass	322.12
CAS #	52801-22-6
PubChem CID	5889042
Appearance	Light yellow to yellow solid powder
Density	1.3±0.1 g/cm3
Boiling Point	535.1±50.0 °C at 760 mmHg
Flash Point	193.7±23.6 °C
Vapour Pressure	0.0±1.5 mmHg at 25°C
Index of Refraction	1.651
LogP	5.99
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	24
Complexity	514
Defined Atom Stereocenter Count	0
SMILES	CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C
InChi Key	IQHPDUUSMBMDGN-WEVVVXLNSA-N
InChi Code	InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+
Chemical Name	(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
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]. Inhibitory Effects on Streptococcus Mutans of Antibacterial Agents Mixed With Experimental Fluoride Varnish. Dent Mater J. 2020 Jun 9.
Additional Infomation	Isobavachromene has been reported in Mundulea sericea, Dorstenia dinklagei, and other organisms with data available.

Solubility Data

Solubility (In Vitro)

DMSO : 66.67 mg/mL (206.82 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.76 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 2: ≥ 2.38 mg/mL (7.38 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 23.8 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.1022 mL	15.5111 mL	31.0222 mL
	5 mM	0.6204 mL	3.1022 mL	6.2044 mL
	10 mM	0.3102 mL	1.5511 mL	3.1022 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.