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Terephthalic acid-13C2

CAT: 0804-HY-W010098S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W010098S1-01Size:1 mg
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Description
Terephthalic acid-13C2 is the 13C-labeled Terephthalic acid. Terephthalic acid is an isomer and a precursor of polyester PET, which can be used to make clothing and plastics. Terephthalic acid can be used to build skin tumor models[1].
CAS Number
121191-53-5
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Biochemical Assay Reagents; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/terephthalic-acid-13c2.html
Purity
99.60
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
O[13C](C1=CC=C(C=C1)[13C](O)=O)=O
Molecular Formula
C6 13C2H6O4
Molecular Weight
168.12
Precautions
H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Heck HD, et al. 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.|[3]Cui L, et al. Deregulation of the p16-cyclin D1/cyclin-dependent kinase 4-retinoblastoma pathway involved in the rat bladder carcinogenesis induced by terephthalic acid-calculi. Urol Res. 2006 Oct;34 (5) :321-8.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Benzene-1,4-(~13~C_2_)dicarboxylic acid
CAS Number121191-53-5
PubChem CID16213482
IUPAC Nameterephthalic acid
Molecular FormulaC8H6O4
Molecular Weight168.12
XLogP2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity169
SMILES
C1=CC(=CC=C1[13C](=O)O)[13C](=O)O
InChI
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
InChIKey
KKEYFWRCBNTPAC-BFGUONQLSA-N
Chemical Structure
2D Structure
2D structure of Benzene-1,4-(~13~C_2_)dicarboxylic acid
CAS: 121191-53-5
CID: 16213482
Formula: C8H6O4
MW: 168.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.12
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass168.03331834
Monoisotopic Mass168.03331834
Topological Polar Surface Area74.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity169
Isotope Atom Count2
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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