Phthalic acid-d4 is the deuterated form of Phthalic acid. Phthalic acid is the final common metabolite of phthalate esters (PAE). Phthalic acid may be used in the synthesis/preparation of reagents such as isophthalic acid (IPA) and terephthalic acid (TPA). Phthalic acid has a wide range of applications in the preparation of phthalate plasticizers.

Physicochemical Properties

Molecular Formula	C8H2D4O4
Molecular Weight	170.16
Exact Mass	170.052
CAS #	87976-26-9
Related CAS #	Phthalic acid;88-99-3
PubChem CID	16212019
Appearance	White to off-white solid powder
Density	1.486g/cm3
Boiling Point	378.3ºC at 760 mmHg
Melting Point	210-211ºC(lit.)
Flash Point	196.7ºC
Index of Refraction	1.617
LogP	1.083
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Complexity	177
Defined Atom Stereocenter Count	0
SMILES	[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)O)[2H])[2H]
InChi Key	XNGIFLGASWRNHJ-RHQRLBAQSA-N
InChi Code	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D
Chemical Name	3,4,5,6-tetradeuteriophthalic acid
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	Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
References	[1]. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53(2):211-216. [2]. Toxicological Characterization of Phthalic Acid. Toxicol Res 2011;27:191−203.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (587.68 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (14.69 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 (14.69 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 (14.69 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	5.8768 mL	29.3841 mL	58.7682 mL
	5 mM	1.1754 mL	5.8768 mL	11.7536 mL
	10 mM	0.5877 mL	2.9384 mL	5.8768 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.