2,4,6-Tribromophenyl caproate (2,4,6-tribromophenyl caproic acid ester) is an antifungal compound/agent.

Physicochemical Properties

Molecular Formula	C12H13BR3O2
Molecular Weight	428.9424
Exact Mass	425.847
CAS #	16732-09-5
PubChem CID	567165
Appearance	Colorless to light yellow liquid（Density：1.77 g/cm3）
Density	1.77
Boiling Point	400.1ºC at 760 mmHg
Flash Point	195.8ºC
Vapour Pressure	1.31E-06mmHg at 25°C
Index of Refraction	1.569
LogP	5.459
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	17
Complexity	236
Defined Atom Stereocenter Count	0
SMILES	BrC1C([H])=C(C([H])=C(C=1OC(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)Br)Br
InChi Key	WKADNUIXFNFRSW-UHFFFAOYSA-N
InChi Code	InChI=1S/C12H13Br3O2/c1-2-3-4-5-11(16)17-12-9(14)6-8(13)7-10(12)15/h6-7H,2-5H2,1H3
Chemical Name	(2,4,6-tribromophenyl) hexanoate
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 Vivo	At least one of the transdermal absorption patches contains 2,4,6-tribromophenylhexanoate, or a sulfonate or salt thereof chosen from any one of items 1 to 5[1].
References	[1]. Shusuke Ono, et al. Transdermal patch preparation. JP2002363070A.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 50 mg/mL (~116.57 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (5.83 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 (5.83 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	2.3313 mL	11.6566 mL	23.3133 mL
	5 mM	0.4663 mL	2.3313 mL	4.6627 mL
	10 mM	0.2331 mL	1.1657 mL	2.3313 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.