Physicochemical Properties
| Molecular Formula | C27H27BR2NAO5S |
| Molecular Weight | 646.36 |
| Exact Mass | 646 |
| CAS # | 34722-90-2 |
| PubChem CID | 22489401 |
| Appearance | Solid powder |
| Density | 0.990 |
| Melting Point | 200-202°C |
| LogP | 8.207 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 36 |
| Complexity | 1040 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC(C)C1=C(C(=C(C)C(=C1)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)C(C)C)Br)[O-].[Na+] |
| InChi Key | NMKFVGALBGZKGW-FKWCIMQXSA-M |
| InChi Code | InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1/b23-21+; |
| Chemical Name | sodium;2-[(Z)-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate |
| Synonyms | Bromothymol blue sodium salt; 3',3''-dibromothymol sulfonylphthalein sodium salt |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | first characterization and comparison is done by developing an easy and direct measurement method based on a pH indicator system using Bromothymol Blue (BTB) as the indicator and potassium phosphate as the buffer. A pH-shift assay is developed on the basis of Bromothymol Blue as the pH indicator and potassium phosphate as the buffer component[1]. Three pH indicators are tested for the direct determination of 2- 2-keto-L-gulonic acid (2-KLG) production on a plate. The results show that Bromothymol Blue is superior to the other two indicators in terms of the obvious color change and a suitable pH range (blue to yellow at pH 6.5-7.5). Upon the addition of a Bromothymol Blue solution (0.1%, w/v) to an agar plate, zones surrounding colonies of K. vulgare 07 mutants change their color from blue to yellow because K. vulgare 07 mutants release 2-KLG on agar plates, thereby acidifying surrounding areas around colonies[2]. |
| References |
[1]. Identification and characterization of two new 5-keto-4-deoxy-D-Glucarate Dehydratases/Decarboxylases. BMC Biotechnol. 2016 Nov 17;16(1):80. [2]. A plate method for rapid screening of Ketogulonicigenium vulgare mutants for enhanced 2-keto-l-gulonic acid production. Braz J Microbiol. 2017 Jul - Sep;48(3):397-402. [3]. Identification and characterization of two new 5-keto-4-deoxy-D-Glucarate Dehydratases/Decarboxylases. BMC Biotechnol. 2016 Nov 17;16(1):80. [4]. A plate method for rapid screening of Ketogulonicigenium vulgare mutants for enhanced 2-keto-l-gulonic acid production. Braz J Microbiol. 2017 Jul - Sep;48(3):397-402. |
Solubility Data
| Solubility (In Vitro) | May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples |
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5471 mL | 7.7356 mL | 15.4713 mL | |
| 5 mM | 0.3094 mL | 1.5471 mL | 3.0943 mL | |
| 10 mM | 0.1547 mL | 0.7736 mL | 1.5471 mL |