| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Human Endogenous Metabolite
3-Butyn-1-ol does not have a defined pharmacological target of its own, as it is a synthetic intermediate. As an alkyne alcohol, it serves as a building block for the synthesis of various biologically active compounds. It is used as a reagent to synthesize Kainic acid, a neuroexcitatory and neurotoxic analogue of glutamate that is utilized to selectively lesion neuronal cell bodies. |
|---|---|
| ln Vitro |
utilized in the production of lubricants, acetylates, plasticizers, spices, and other products. utilized in medication production as well.
In vitro, 3-butyn-1-ol is primarily used as a chemical reagent and synthetic intermediate. It is used in organic synthesis to introduce alkynyl groups into molecules. It serves as a building block for the synthesis of pharmaceuticals and agrochemicals. The compound is used in palladium-catalyzed coupling reactions, such as with β-tetrionic acid bromide to prepare alkynyl substituted furanones. |
| ln Vivo |
In vivo activity data for 3-butyn-1-ol itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a precursor used in the synthesis of drug candidates such as Kainic acid that are subsequently evaluated in animal models. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from its alkyne alcohol scaffold.
|
| Enzyme Assay |
For in vitro chemical synthesis, 3-butyn-1-ol is used as a building block for the preparation of various compounds. The terminal alkyne enables copper-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry reactions with azides. The alcohol can be oxidized to the corresponding aldehyde or carboxylic acid, or converted to leaving groups for substitution reactions. Standard protocols involve reacting the compound with appropriate reagents under controlled conditions, such as using palladium catalysts for coupling reactions.
|
| Cell Assay |
For in vitro cell-based experiments, 3-butyn-1-ol is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO and diluting to working concentrations in appropriate cell culture medium.
|
| Animal Protocol |
In vivo animal studies using 3-butyn-1-ol are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For Kainic acid and other neuroactive compounds derived from this building block, efficacy studies would typically be performed in rodent models of neurological disorders. Standard in vivo protocols involve administration to rodents via intraperitoneal or intracerebral injection, with measurement of neuroexcitatory or neurotoxic effects.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-butyn-1-ol as a standalone compound are not characterized in the literature. The compound has a molecular weight of 70.09 g/mol, which is very favorable for oral bioavailability. The alcohol may be subject to metabolic conjugation (glucuronidation, sulfation) or oxidation. The alkyne group may influence metabolic stability. Empirical pharmacokinetic data are not available for this intermediate compound.
|
| Toxicity/Toxicokinetics |
3-Butyn-1-ol is a research chemical and should be handled with appropriate laboratory safety precautions. As a flammable liquid with a flash point of 97°F, it should be stored away from heat and open flames. The compound may cause skin and eye irritation. It is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values and acute toxicity classifications are not available in the public literature. Standard safety practices include the use of personal protective equipment.
|
| Additional Infomation |
Butyne-1-ol is a terminal alkyne compound, which is a compound in which one of the methyl hydrogen atoms of butyne is replaced by a hydroxyl group. It is a terminal alkyne compound belonging to the butyne-1-ol class of compounds.
3-Butyn-1-ol (CAS 927-74-2) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a building block for organic synthesis, in the synthesis of Kainic acid for neurobiological research, and in palladium-catalyzed coupling reactions for the preparation of alkynyl substituted compounds. No clinical trials or approved therapeutic indications exist for this compound. |
| Molecular Formula |
C4H6O
|
|---|---|
| Molecular Weight |
70.09
|
| Exact Mass |
70.041
|
| CAS # |
927-74-2
|
| PubChem CID |
13566
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
130.1±13.0 °C at 760 mmHg
|
| Melting Point |
−63.6 °C(lit.)
|
| Flash Point |
36.1±0.0 °C
|
| Vapour Pressure |
4.4±0.5 mmHg at 25°C
|
| Index of Refraction |
1.439
|
| LogP |
-0.01
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
1
|
| Heavy Atom Count |
5
|
| Complexity |
47.9
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
C#CCCO
|
| InChi Key |
OTJZCIYGRUNXTP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
|
| Chemical Name |
but-3-yn-1-ol
|
| 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. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (1426.74 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (35.67 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 (35.67 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 | 14.2674 mL | 71.3369 mL | 142.6737 mL | |
| 5 mM | 2.8535 mL | 14.2674 mL | 28.5347 mL | |
| 10 mM | 1.4267 mL | 7.1337 mL | 14.2674 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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