| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
TBD does not have a biological target; its primary function is as a chemical catalyst and base. It acts as a bifunctional organocatalyst for acyl transfer and ring-opening polymerization of cyclic esters. Its strong basicity and nucleophilic character enable it to activate substrates and facilitate various organic transformations, including Michael additions, Wittig reactions, Henry reactions, and transesterification reactions.
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|---|---|
| ln Vitro |
TBD is not a biological agent and does not have in vitro activity in a biological sense. Its activity is chemical, demonstrated in various organic reactions. For example, it achieves 100% cyclic carbonate conversion (Ea 29.7 kJ/mol) at 0.35 equivalents in non-isocyanate polyurethane (NIPU) production. It delivers high alkene yields in Wittig/HWE reactions where TMG fails, and it is essential for intramolecular aldol construction of 2-ketocycloalkanol scaffolds.
|
| ln Vivo |
TBD is not used in in vivo biological studies as a therapeutic agent. Its applications are strictly in the field of synthetic organic chemistry and materials science. It is utilized as a catalyst for base-mediated organic transformations and as a reagent in polymer chemistry, such as in the synthesis of non-isocyanate polyurethanes.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays are not applicable to TBD as it is not a biologically active compound. Its "activity" is assessed in chemical reactions. A typical protocol involves using TBD as a catalyst in a organic solvent (e.g., acetonitrile, CDCl₃) at a specific loading (e.g., 0.35 eq). The reaction progress is monitored by analytical techniques such as NMR or GC to determine conversion rates and product yields.
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| Cell Assay |
TBD is not used in cell-based assays. Its role is as a chemical reagent in organic synthesis. In a research context, it might be used to synthesize a compound that is later tested in cells, but TBD itself is not the subject of such experiments. It is stored as a crystalline solid and handled under inert atmosphere due to its moisture sensitivity.
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| Animal Protocol |
In vivo animal experiments do not involve TBD as a test article. It is strictly a research chemical for organic synthesis. If TBD is used to synthesize a potential drug candidate, that candidate would then be subjected to animal studies; however, TBD itself is not administered. Its safety data is relevant for laboratory handling, not for therapeutic use.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable to TBD as it is not a drug. It is a chemical reagent used in synthesis. Its physical properties, such as molecular weight (139.20 g/mol) and its behavior as a crystalline solid, are documented for handling and storage purposes. It is moisture-sensitive and should be stored under inert conditions.
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| Toxicity/Toxicokinetics |
Toxicological data for TBD is primarily related to its handling as a laboratory chemical. It should be treated as a potential irritant. Specific LD50 values are not typically reported for this type of research reagent. Standard laboratory safety practices should be followed, including the use of personal protective equipment (PPE) and working in a fume hood. It is not intended for human or veterinary use.
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| Additional Infomation |
3,4,6,7,8,9-hexahydro-2H-pyrimidino[1,2-a]pyrimidine is a member of the pyrimidine class of compounds.
TBD (1,5,7-Triazabicyclo[4.4.0]dec-5-ene) is a versatile and powerful organocatalyst. Its high basicity makes it functionally irreplaceable in certain reactions where other bases like TMG and MTBD are inactive. It is used in the synthesis of non-isocyanate polyurethanes and as an isotope exchange catalyst. TBD is not a pharmaceutical and has no clinical trials or approved therapeutic status. |
| Molecular Formula |
C7H13N3
|
|---|---|
| Molecular Weight |
139.20
|
| Exact Mass |
139.11
|
| CAS # |
5807-14-7
|
| PubChem CID |
79873
|
| Appearance |
Off-white to light yellow solid powder
|
| Density |
1.3±0.1 g/cm3
|
| Boiling Point |
222.3±23.0 °C at 760 mmHg
|
| Melting Point |
125-130 °C(lit.)
|
| Flash Point |
88.3±22.6 °C
|
| Vapour Pressure |
0.1±0.4 mmHg at 25°C
|
| Index of Refraction |
1.656
|
| LogP |
-1.08
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
10
|
| Complexity |
153
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C1CNC2=NCCCN2C1
|
| InChi Key |
FVKFHMNJTHKMRX-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
|
| Chemical Name |
3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
|
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 (718.39 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (17.96 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 (17.96 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.1839 mL | 35.9195 mL | 71.8391 mL | |
| 5 mM | 1.4368 mL | 7.1839 mL | 14.3678 mL | |
| 10 mM | 0.7184 mL | 3.5920 mL | 7.1839 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.
Link: https://clinicaltrials.gov/ct2/show/NCT05828459
Conditions:Hematological Malignancy|Solid TumorProducts are for research use only; We do not sell to patients
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