Terephthalic acid-13C2 is a 13C (carbon 13)-labeled Terephthalic acid. Terephthalic acid is an isomer of three phthalates and is the precursor of polyester PET, which may be utilized to make clothing and plastics.

Physicochemical Properties

Molecular Formula	C613C2H6O4
Molecular Weight	168.12
Exact Mass	168.033
CAS #	121191-53-5
Related CAS #	Terephthalic acid;100-21-0
PubChem CID	16213482
Appearance	White to off-white solid powder
Density	1.451g/cm3
Melting Point	>300ºC(lit.)
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	169
Defined Atom Stereocenter Count	0
SMILES	C1=CC(=CC=C1[13C](=O)O)[13C](=O)O
InChi Key	KKEYFWRCBNTPAC-BFGUONQLSA-N
InChi Code	InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i7+1,8+1
Chemical Name	terephthalic 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]. The induction of bladder stones by terephthalic acid, dimethyl terephthalate, and melamine (2,4,6-triamino-s-triazine) and its relevance to risk assessment. Regul Toxicol Pharmacol. 1985 Sep;5(3):294-313.

Solubility Data

Solubility (In Vitro)

DMSO: 125 mg/mL (743.52 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (12.37 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 20.8 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	5.9481 mL	29.7407 mL	59.4813 mL
	5 mM	1.1896 mL	5.9481 mL	11.8963 mL
	10 mM	0.5948 mL	2.9741 mL	5.9481 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.