| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
As a synthetic building block, tert-Butyl (3-aminopropyl)carbamate does not have a specific biological target. It is a chemical reagent used in drug discovery for the synthesis of target molecules rather than a pharmacologically active compound itself. Its role in pharmaceutical research is to serve as a precursor or intermediate for constructing drug candidates, including PROTAC molecules, peptide-based therapeutics, and various small-molecule drugs. When incorporated into larger molecules, the resulting compounds may target specific enzymes, receptors, or protein-protein interactions depending on the final structure.
|
|---|---|
| ln Vitro |
N-Boc-1,3-propanediamine is essential for both the Suzuki reaction and the synthesis of spermidine analogues.
As a chemical intermediate, tert-Butyl (3-aminopropyl)carbamate does not exhibit intrinsic biological activity in vitro. Its value lies in its utility for synthesizing biologically active molecules, including PROTACs, peptide conjugates, and pharmaceutical intermediates. In the context of drug discovery, it serves as a linker or spacer for constructing complex molecules with desired pharmacological properties. It may be used in the synthesis of compounds that are subsequently tested for various in vitro activities, but the compound itself is not directly assayed for biological effects. |
| ln Vivo |
This compound is not a pharmacologically active agent and does not possess intrinsic in vivo activity. Its applications in vivo are limited to its use as a synthetic intermediate for producing drug candidates that are then evaluated in animal models. The Boc-protected diamine structure is designed for chemical stability and selective reactivity, facilitating the assembly of complex molecules for pharmaceutical research. It is not administered to animals as a test compound.
|
| Enzyme Assay |
Cell-free enzyme/receptor binding assays are not applicable to tert-Butyl (3-aminopropyl)carbamate as it is not a biologically active compound. However, it may be used as a reagent in the synthesis of compounds that are subsequently evaluated in such assays. For compounds derived from this intermediate, typical binding assays involve incubating the test compound with purified enzymes or receptors in buffered solutions (e.g., Tris-HCl, pH 7.4, with appropriate cofactors) at 25–37°C. Binding affinity is measured using methods such as fluorescence polarization, SPR, or radioactive ligand displacement.
|
| Cell Assay |
Cell-based assays are not directly performed on tert-Butyl (3-aminopropyl)carbamate due to its lack of biological activity. However, it is used as a synthetic intermediate for compounds that are later tested in cellular systems. For such studies, cells (e.g., cancer cell lines, primary neurons, or immune cells) are cultured in appropriate media and treated with the synthesized compounds. Cell viability (MTT or CCK-8), proliferation, apoptosis, and specific signaling pathway activation are assessed using standard biochemical and molecular biology techniques.
|
| Animal Protocol |
In vivo animal studies are not conducted with tert-Butyl (3-aminopropyl)carbamate itself, as it is a chemical reagent rather than a drug candidate. However, drug candidates synthesized from this intermediate may be evaluated in animal models for efficacy, pharmacokinetics, and toxicity. Typical studies involve oral or intravenous administration to rodents, with monitoring of plasma drug levels, tissue distribution, and disease-relevant endpoints. All studies are conducted in accordance with institutional animal care and use committee guidelines.
|
| ADME/Pharmacokinetics |
tert-Butyl (3-aminopropyl)carbamate is a synthetic chemical reagent and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a boiling point of 271.7±23.0°C at 760 mmHg, a melting point of 22°C, and solubility in chloroform and methanol. As a Boc-protected amine, it is stable under normal storage conditions (2–8°C under inert atmosphere) and can be selectively deprotected under mild acidic conditions to yield the free diamine for further functionalization.
|
| Toxicity/Toxicokinetics |
The toxicological profile of tert-Butyl (3-aminopropyl)carbamate as a pure chemical reagent has not been extensively characterized. Standard laboratory safety precautions should be observed when handling this compound, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. It may cause skin and eye irritation upon contact. As with most organic solvents and reagents, ingestion or inhalation should be avoided. Appropriate first-aid measures should be in place, and spills should be cleaned up promptly using absorbent materials.
|
| Additional Infomation |
tert-Butyl (3-aminopropyl)carbamate (N-Boc-1,3-propanediamine) is not a drug and has no clinical or therapeutic applications. It is a widely used chemical reagent in organic synthesis and medicinal chemistry. Its primary applications include peptide synthesis, PROTAC linker construction, and the preparation of various pharmaceutical intermediates. The Boc protecting group enables selective deprotection under mild acidic conditions, allowing for orthogonal protection strategies in complex molecule assembly. It is available as a colorless liquid with high purity (≥98%) and is stored at 2–8°C under inert atmosphere.
|
| Molecular Formula |
C8H18N2O2
|
|---|---|
| Molecular Weight |
174.24
|
| Exact Mass |
174.136
|
| CAS # |
75178-96-0
|
| PubChem CID |
2735700
|
| Appearance |
Colorless to off-white <22°C powder,>22°C liquid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
271.7±23.0 °C at 760 mmHg
|
| Melting Point |
22 °C(lit.)
|
| Flash Point |
118.1±22.6 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.456
|
| LogP |
0.76
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
3
|
| Rotatable Bond Count |
5
|
| Heavy Atom Count |
12
|
| Complexity |
141
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(C)(OC(NCCCN)=O)C
|
| InChi Key |
POHWAQLZBIMPRN-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
|
| Chemical Name |
tert-butyl N-(3-aminopropyl)carbamate
|
| 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: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). 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 (573.92 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.35 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 (14.35 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (14.35 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7392 mL | 28.6961 mL | 57.3921 mL | |
| 5 mM | 1.1478 mL | 5.7392 mL | 11.4784 mL | |
| 10 mM | 0.5739 mL | 2.8696 mL | 5.7392 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
