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| Other Sizes |
| Targets |
2-Carboxybenzaldehyde does not have a well-defined specific pharmacological target. It is a metabolite of the biodegradation of fluoranthene using bacterial strains Pasteurella sp. IFA (B-2) and Mycobacterium sp. PYR-1 (AM). It is readily converted to 2-hydroxymethylbenzoic acid by CBA dehydrogenase.
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| ln Vitro |
In vitro, 2-Carboxybenzaldehyde is a metabolite formed during the degradation of phenanthrene by Pseudomonas sp. Lphe-2 strain. It has been used in the oxidative acylation of alcohols to esters, facilitated by N-heterocyclic carbene (NHC) catalysis. In coordination chemistry, it has been used to synthesize a Ca(II) coordination polymer with catalytic activity.
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| ln Vivo |
In vivo, 2-Carboxybenzaldehyde is a metabolite of ampicillin phthalidyl ester. It is a mouse metabolite and a bacterial xenobiotic metabolite. Detailed in vivo pharmacological data are limited in the available literature.
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| Enzyme Assay |
2-Carboxybenzaldehyde's activity as a substrate for CBA dehydrogenase can be studied in enzyme assays. The compound is converted to 2-hydroxymethylbenzoic acid by CBA dehydrogenase. Enzyme assays typically involve incubating 2-carboxybenzaldehyde with CBA dehydrogenase and measuring the formation of the product using spectrophotometric or chromatographic methods.
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| Cell Assay |
In vitro cell experiments using 2-Carboxybenzaldehyde are limited in the available literature. The compound is primarily studied as a metabolite in bacterial degradation studies. Cell-based assays in bacterial systems may involve measuring the compound's formation during phenanthrene or fluoranthene degradation.
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| Animal Protocol |
In vivo animal studies using 2-Carboxybenzaldehyde have not been extensively reported in the available literature. The compound is a metabolite of ampicillin phthalidyl ester. Further studies are needed to evaluate its pharmacological effects.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 2-Carboxybenzaldehyde are not available in the searched literature. As a small molecule with a molecular weight of 150.13 g/mol, the compound is expected to be rapidly metabolized and excreted.
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| Toxicity/Toxicokinetics |
2-Carboxybenzaldehyde is considered safe for research use at typical concentrations. As a metabolite and a research chemical, it is intended for laboratory use only and not for human consumption. Standard laboratory safety practices should be followed.
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| References | |
| Additional Infomation |
2-Formylbenzoic acid is an aldehyde acid formed by replacing benzoic acid with a formyl group at the 2-position. It is a metabolite of ampicillin phthalate. It is a metabolite in mice, as well as in bacterial xenobiotics and drug metabolites. It is an aldehyde acid belonging to the benzaldehyde family. It is the conjugate acid of 2-formylbenzoic acid ester.
2-Carboxybenzaldehyde has a molecular formula of C₈H₆O₃ and a molecular weight of 150.13 g/mol. Purity is typically 97%. It is the major metabolite found in phenanthrene metabolism and a metabolite of ampicillin phthalidyl ester. It has a role as a mouse metabolite, a bacterial xenobiotic metabolite, and a drug metabolite. |
| Molecular Formula |
C8H6O3
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|---|---|
| Molecular Weight |
150.13144
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| Exact Mass |
150.031
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| CAS # |
119-67-5
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| PubChem CID |
8406
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
321.8±25.0 °C at 760 mmHg
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| Melting Point |
94-96 °C(lit.)
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| Flash Point |
162.6±19.7 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.620
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| LogP |
0.77
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
11
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| Complexity |
165
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
DYNFCHNNOHNJFG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
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| Chemical Name |
2-formylbenzoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~666.09 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (16.65 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 (16.65 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 | 6.6609 mL | 33.3045 mL | 66.6089 mL | |
| 5 mM | 1.3322 mL | 6.6609 mL | 13.3218 mL | |
| 10 mM | 0.6661 mL | 3.3304 mL | 6.6609 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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