Cas no 287399-29-5 (4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid)
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid Chemical and Physical Properties
Names and Identifiers
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- [U-Ring-13C6]-4-Hydroxybenzoic acid
- 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid
- 4-hydroxybenzoic acid
- 4-Hydroxybenzoic acid-ring-13C6
- DTXSID40745665
- 99-96-7 (unlabeled)
- 4-Hydroxybenzoic acid-(phenyl-13C6), 99 atom % 13C
- 4-Hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
- 4-Hydroxy(~13~C_6_)benzoic acid
- 287399-29-5
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- Inchi： 1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
- InChI Key： FJKROLUGYXJWQN-IDEBNGHGSA-N
- SMILES： O[13C]1[13CH]=[13CH][13C](C(=O)O)=[13CH][13CH]=1
Computed Properties
- Exact Mass: 144.05182306g/mol
- Monoisotopic Mass: 144.05182306g/mol
- Isotope Atom Count: 6
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 125
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.6
- Topological Polar Surface Area: 57.5?2
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | H808453-10mg |
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid |
287399-29-5 | 10mg |
$ 227.00 | 2023-09-07 | ||
| TRC | H808453-100mg |
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid |
287399-29-5 | 100mg |
$ 1748.00 | 2023-09-07 | ||
| A2B Chem LLC | AF37986-10mg |
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid |
287399-29-5 | 10mg |
$538.00 | 2024-04-20 |
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
Additional information on 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid
Research Briefing on 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid (CAS: 287399-29-5) and Its Applications in Chemical Biology and Pharmaceutical Research
4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid (CAS: 287399-29-5) is a stable isotope-labeled derivative of 4-hydroxybenzoic acid, where all six carbon atoms are replaced with the 13C isotope. This compound has garnered significant attention in recent years due to its utility as an internal standard in mass spectrometry-based metabolomics, pharmacokinetic studies, and tracer experiments in chemical biology and pharmaceutical research. The incorporation of 13C isotopes allows for precise quantification and tracking of metabolic pathways, making it an invaluable tool for researchers investigating drug metabolism, biosynthesis, and environmental fate of phenolic compounds.
Recent studies have highlighted the role of 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid in advancing our understanding of the shikimate pathway, particularly in microbial systems. For instance, a 2023 study published in Analytical Chemistry demonstrated its use in quantifying para-aminobenzoic acid (PABA) production in genetically modified E. coli strains. The high isotopic purity (>99% 13C enrichment) of this compound enabled researchers to distinguish endogenous metabolites from externally supplemented precursors with unprecedented accuracy, facilitating more reliable flux analysis in engineered biosynthetic pathways.
In pharmaceutical applications, this isotopically labeled compound has proven particularly valuable in drug development studies involving salicylate derivatives. A recent investigation published in Drug Metabolism and Disposition (2024) utilized 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid to elucidate the complex metabolic fate of aspirin metabolites in human hepatocytes. The study revealed previously unknown minor metabolic pathways through sensitive detection of 13C-labeled urinary metabolites, demonstrating the compound's utility in comprehensive drug metabolism studies.
The synthesis and commercial availability of 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid have also seen technological advancements. A 2023 patent (WO2023187654) describes an improved synthetic route using 13C6-benzene as starting material, achieving higher yields and purity while reducing production costs. This development has made the compound more accessible for large-scale metabolic studies and industrial applications, particularly in the nutraceutical sector where phenolic compounds are of growing interest.
Looking forward, researchers are exploring novel applications of 4-Hydroxybenzoic-1,2,3,4,5,6-13C6 Acid in environmental science and food authenticity testing. Preliminary studies suggest its potential as a tracer for monitoring the degradation of parabens in wastewater treatment systems, as well as for detecting adulteration in natural vanilla extracts. These emerging applications underscore the compound's versatility beyond traditional pharmaceutical research, positioning it as a valuable tool across multiple scientific disciplines.
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