Tiafenacil is a new type of protoporphyrinogen IX oxidase (PPO) inhibitor and herbicide. The IC50 of Tiafenacil for amaranth, soybean, Arabidopsis, rape and other plants is 22-28 nM.

Physicochemical Properties

Molecular Formula	C19H18CLF4N3O5S
Molecular Weight	511.87
Exact Mass	511.059
CAS #	1220411-29-9
PubChem CID	67295585
Appearance	White to off-white solid powder
Density	1.5±0.1 g/cm3
Index of Refraction	1.578
LogP	1.84
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	33
Complexity	828
Defined Atom Stereocenter Count	0
SMILES	ClC1=CC(=C(C=C1SC(C)C(NCCC(=O)OC)=O)N1C(C=C(C(F)(F)F)N(C)C1=O)=O)F
InChi Key	QPTPZPIXUPELRM-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H18ClF4N3O5S/c1-9(17(30)25-5-4-16(29)32-3)33-13-7-12(11(21)6-10(13)20)27-15(28)8-14(19(22,23)24)26(2)18(27)31/h6-9H,4-5H2,1-3H3,(H,25,30)
Chemical Name	methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylamino]propanoate
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 Vitro	Low oral and dermal acute toxicity is a feature of tiafenacil [1]. Tiafenacil induces severe growth suppression in velvetleaf at 1 µM, and at 5 µM, it causes desiccation and death[1].
References	[1]. Joonghyuk Park, et al. Biochemical and physiological mode of action of tiafenacil, a new protoporphyrinogen IX oxidase-inhibiting herbicide. Pestic Biochem Physiol. 2018 Nov;152:38-44.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (195.36 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.88 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 (4.88 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.88 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	1.9536 mL	9.7681 mL	19.5362 mL
	5 mM	0.3907 mL	1.9536 mL	3.9072 mL
	10 mM	0.1954 mL	0.9768 mL	1.9536 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.