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Tert-Butylisocyanate, also known as tert butyl isocyanate, CAS 1609-86-5, The molecular formula C5H9NO is an organic compound that is a colorless and transparent liquid with a pungent odor. Slightly soluble in water, insoluble in ethanol, carbon disulfide, and concentrated ammonia solution. Mainly used as an intermediate in the production of pesticides and pharmaceuticals. The main preparation method is through the reaction of n-butylamine and phosgene. The specific steps include adding n-butylamine and o-dichlorobenzene to the reactor, introducing dry hydrogen chloride gas under stirring until saturation, and then introducing excess phosgene at 110-160 ° C. After the solution becomes clear, continue to ventilate for 20-30 minutes and collect the distillate by distillation. Finally, mix and stir the distillate with anhydrous sodium carbonate, let it stand, and filter to obtain the finished product. As an organic synthesis intermediate, it has a wide range of applications in fields such as medicine and pesticides. It can be used to synthesize various dug molecules and pesticide molecules with specific biological activities.
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Chemical Formula |
C5H9NO |
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Exact Mass |
99 |
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Molecular Weight |
99 |
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m/z |
99 (100.0%), 100 (5.4%) |
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Elemental Analysis |
C, 60.58; H, 9.15; N, 14.13; O, 16.14 |
Tert-Butylisocyanate, as a highly reactive organic compound, has broad application value in the pharmaceutical field. It is not only an important intermediate in dug synthesis, but can also be used to prepare various bioactive dug molecules.
As an intermediate in drug synthesis
It plays an important role in dug synthesis and can participate in various chemical reactions as a key intermediate, thereby synthesizing drug molecules with specific biological activities. These reactions include but are not limited to condensation reactions of amines and carboxylic acids, synthesis of amino acids and peptides, etc.
(1) Synthetic antibiotics:
It can be used to synthesize various antibiotics, which have a wide range of applications in the medical field. For example, through specific chemical reactions, tert butyl isocyanate can combine with other compounds to form compounds with antibacterial activity. These compounds play an important role in treating bacterial infections.
(2) Preparation of anti-tumor drugs:
It can also be used to prepare anti-tumor dugs. By reacting with other compounds, dug molecules can be synthesized that inhibit the growth and spread of tumor cells. These dugs have potential clinical value in the treatment of cancer.
(3) Synthetic peptide drugs:
Peptide dugs have a wide range of applications in the pharmaceutical field and can serve as key raw materials for synthesizing peptide dugs. Through specific chemical reactions, it can bind with amino acids to form peptide bonds, thereby synthesizing peptide dugs with specific biological activities.
Participate in the structural modification of drug molecules
It can also be used for structural modification of dug molecules, by introducing specific functional groups or changing the structure of molecules, thereby improving the biological activity, pharmacokinetic properties, or reducing toxicity of dugs.
(1) Improving the solubility of dugs:
Some dugs are difficult to effectively absorb and distribute in the body due to their poor solubility. By introducing its functional groups, the solubility of dugs can be improved, thereby enhancing their bioavailability and therapeutic efficacy.
(2) Improve the stability of drugs:
The introduction of functional groups can also improve the stability of drugs and prevent degradation or deterioration during storage and use. This helps to extend the shelf life of drugs and ensure their effectiveness during the treatment process.
(3) Reduce the toxicity of drugs:
Some drugs have certain toxicity and may cause harm to the human body. By introducing its functional groups, the structure of the drug molecule can be altered, thereby reducing its toxicity and improving the safety of the drug.
Preparation of drug molecules with specific biological activity
It also plays an important role in the preparation of drug molecules with specific biological activities. These drug molecules play a crucial role in treating various diseases.
(1) Preparation of Melanin Concentrate Hormone Receptor-1 Antagonist:
Melanin concentrating hormone receptor-1 (MCHR1) is a receptor related to obesity, diabetes and other metabolic diseases. It can be used to synthesize MCHR1 antagonists, which have potential clinical value in the treatment of obesity and diabetes. By inhibiting the function of MCHR1, appetite and energy intake can be reduced, thereby controlling weight and blood sugar levels.
(2) Preparation of Tricyclic Ring Niki Protein Transferase Inhibitors:
Tricyclic farnesyl protein transferase (FPTase) is a key enzyme involved in cell signaling and proliferation. Can be used to synthesize FPTase inhibitors, which play an important role in the treatment of proliferative diseases such as cancer. By inhibiting the activity of FPTase, cell signaling and proliferation pathways can be blocked, thereby inhibiting the growth and spread of tumor cells.
(3) Preparation of other bioactive drug molecules:
In addition to the above examples, it can also be used to prepare various other biologically active drug molecules. These drug molecules play an important role in the treatment of cardiovascular diseases, nervous system diseases, infectious diseases, etc. By introducing its functional groups, the structure and properties of drug molecules can be altered, thereby endowing them with specific biological activities.
Application in drug development
It also plays an important role in drug development. It can be used to synthesize new drug candidate compounds and evaluate their biological activity and pharmacological properties through in vitro and in vivo experiments.
(1) Synthetic new drug candidate compounds:
In the process of drug development, it can be used to synthesize various new drug candidate compounds. These compounds have potential biological activity and pharmacological properties, and can be used to treat various diseases. By synthesizing and screening new drug candidate compounds, the process of new drug development can be accelerated and the success rate of new drugs can be improved.
(2) Evaluate the biological activity and pharmacological properties of drugs:
The drug molecules synthesized from tert butyl isocyanate can be evaluated through in vitro and in vivo experiments. In vitro experiments include enzyme activity assays, cell proliferation inhibition assays, etc., used to evaluate the inhibitory activity and cytotoxicity of drugs against specific targets. In vivo experiments include animal model experiments, which are used to evaluate the pharmacological and pharmacokinetic properties of drugs in vivo. These experimental results can provide important reference for the development of new drugs.
Physical Property Analysis
Appearance and condition
Tert-butyl isocyanate is a colorless and transparent liquid with a pungent odor. It should be stored in the dark and at low temperatures to prevent decomposition.
Key physical parameters
Boiling point: 85-86℃ (at normal pressure). During distillation, the temperature must be strictly controlled to avoid thermal decomposition.
Density: 0.868g /mL (at 25℃), suitable for rapid purity detection (such as densitometer comparison).
Solubility: Slightly soluble in water, readily soluble in organic solvents (such as DMSO, chloroform). Appropriate solvents should be selected based on experimental requirements.
Flash point: -4℃ (closed cup), indicating that it is highly flammable and should be operated in an explosion-proof environment.
Chemical Structure Analysis
Molecular formula and structural formula
Molecular formula: C₅H₉NO, structural formula: CH₃-C(CH₃)₂-N=C=O, containing tert-butyl and isocyanate groups.
The isocyanate group (-N=C=O) has high reactivity and is a core target in chemical analysis.
Functional group identification method
Infrared spectroscopy (IR)
Detection characteristic peaks: 2250-2270 cm⁻¹ (isocyanate group N=C=O stretching vibration), 1600-1650 cm⁻¹ (tert-butyl C-H bending vibration).
Purity impact: Impurities (such as hydrolysis products) can lead to a reduction in peak intensity or splitting at 2250 cm⁻¹.
Nuclear magnetic resonance hydrogen spectroscopy (¹H NMR) :
Chemical shift: δ 1.3-1.4 ppm (tert-butyl methyl proton, unimodal), δ 3.5-4.0 ppm (isocyanate ortho proton, if present).
The integral area ratio: The integral ratio of the tert-butyl methyl proton to the adjacent proton of the isocyanate should be 9:1 (theoretical value).
Purity and Impurity Analysis
Gas Chromatography (GC)
Condition optimization
Column type: Non-polar capillary column (e.g. Db-1, 30 m×0.25 mm×0.25 μm).
Heating program: Initial temperature 50℃ (maintained for 2 minutes), then increase to 200℃ at a rate of 10℃ per minute (maintained for 5 minutes).
Detector: FID (Hydrogen Flame Ionization Detector), with high sensitivity, suitable for volatile compounds.
Result interpretation
The retention time of the main peak should be consistent with that of the standard substance (about 8-10 minutes), and the proportion of impurity peak area should be ≤0.5% (in compliance with reagent grade standards).
High Performance Liquid Chromatography (HPLC)
Applicable scenarios: Analysis of thermally unstable impurities or hydrolysis products.
Condition optimization
Column type: C18 reversed-phase column (4.6mm × 150mm, 5 μm).
Mobile phase: acetonitrile - water (80:20, containing 0.1% TFA), flow rate 1.0 mL/min.
Detection wavelength: 220 nm (maximum absorption wavelength of isocyanate group).
Result interpretation
The purity of the main peak should be ≥98%, and the impurity peaks need to be further structurally identified by mass spectrometry (MS).
Safety Analysis Methods
Acute toxicity assessment
Animal experiments
LD₅₀ (oral in mice) : approximately 150-600 mg/kg (data source: Renren Wenku), classified as moderately toxic.
Irritation test: Add to the rabbit's eyes or skin and observe reactions such as redness, swelling, and blisters (this should be conducted in a professional laboratory).
Environmental risk assessment
Ecological toxicity
LC₅₀ for aquatic organisms (such as fish) must be tested in accordance with the OECD 203 guidelines.
Biodegradability: Its degradability was evaluated through the OECD 301F (Mann's test) (expected to be a difficult-to-degrade substance).
Operating Safety Specifications
Personal protection
Wear a gas mask (full face mask), chemical gloves (nitrile rubber), and protective clothing.
Emergency response
In case of leakage, absorb it with inert materials (such as sand) and avoid flushing with water (which may cause a reaction).
Fire extinguishing agents: dry powder, carbon dioxide. Water or foam is prohibited.
adverse reaction
Tert Butyl isocyanate (CAS number: 1609-86-5) is a highly active organic compound widely used in chemical synthesis, pharmaceutical intermediates, and materials science. However, its strong irritant, toxic, and flammable properties may lead to multiple adverse reactions in the human body after exposure, including acute poisoning, chronic health damage, and environmental hazards.
Exposure routes and health hazards
Inhalation exposure
Acute effects: Inhalation of Tert Butylisoacyanate vapor can immediately irritate the nasal, throat, and lung mucosa, causing coughing, wheezing, difficulty breathing, and chest tightness. High concentration exposure (such as LC50=377 mg/m ³/4h, mouse model) may lead to pulmonary edema, chemical pneumonia, and even respiratory failure. Patients often experience headaches, nausea, and dizziness, and severe cases require mechanical ventilation support.
Chronic effects: Long term low-dose exposure may induce occupational asthma, characterized by recurrent wheezing, coughing, and chest tightness, with symptoms worsening within hours to days after exposure. Some patients may develop chronic obstructive pulmonary disease (COPD) with progressive decline in lung function.
Skin eye contact
Skin exposure: Direct contact with liquid Tert Butylisoacyanate can cause severe burns, manifested as erythema, blisters, pain, and exudation. Long term or repeated exposure may cause allergic contact dermatitis, impair skin barrier function, and increase the risk of secondary infections.
Eye exposure: Splashing into the eyes can cause chemical damage to the cornea, manifested as severe pain, tearing, photophobia, and blurred vision. If not rinsed in time, it may develop into corneal ulcers, scar formation, and even permanent visual impairment.
Ingestion exposure
Ingestion of Tert Butylisocynate can cause burns to the oral, esophageal, and gastric mucosa, manifested as difficulty swallowing, vomiting (possibly bloody), abdominal pain, and diarrhea. High dose intake may inhibit the central nervous system, causing drowsiness, coma, and even respiratory depression. Animal experiments have shown that although the oral LD50 data is not clear, the LD50 of similar isocyanates (such as toluene diisocyanate) is about 2-5 g/kg, indicating significant oral toxicity.
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