2-Methyl-2-propanyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}-1-azetidinecarboxylate

Basic Information

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CAS Number

877399-31-0

Molecular Formula

C18H30BN3O4

Molecular Weight

363.27 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

473.4±15.0 °C(Predicted)

Density

1.15±0.1 g/cm3(Predicted)

Flash Point

240.1±20.4 °C

Vapor Pressure

0.0±1.2 mmHg at 25°C

SMILES

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B1(OC(C(O1)(C)C)(C)C)c2cnn(c2)CC3CN(C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C18H30BN3O4/c1-16(2,3)24-15(23)21-9-13(10-21)11-22-12-14(8-20-22)19-25-17(4,5)18(6,7)26-19/h8,12-13H,9-11H2,1-7H3

InChIKey

DOHIZYSNAUZWCR-UHFFFAOYSA-N

LogP

2.049199999999999

pKa

1.98±0.10(Predicted)

Topological Polar Surface Area

65.82000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 7

Complexity

527

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

tert-butyl 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}azetidine-1-carboxylate
tert-Butyl 3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)methyl)azetidine-1-carboxylate
(1-((1-(TERT-BUTOXYCARBONYL)AZETIDIN-3-YL)METHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER
1-Azetidinecarboxylic acid, 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl]-, 1,1-dimethylethyl ester
1-[(1-Boc-3-azetidinyl)methyl]pyrazole-4-boronic Acid Pinacol Ester
tert-butyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}azetidine-1-carboxylate
SB12171
AK171055
1-Boc-3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]me
CID 59599447
1,1-Dimethylethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl]-1-azetidinecarboxylate (ACI)
2-[1-[(1-Bocazetidin-3-yl)methyl]-1H-pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

MDL Number

MFCD18383284

FAQ

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}-1-azetidinecarboxylate (CAS: 877399-31-0)?

This compound (CAS: 877399-31-0) falls under various regulatory guidelines such as GHS (Globally Harmonized System of Classification and Labelling of Chemicals) for classification and labelling. It may also be subject to REACH regulations for its production and import in the European Union. In the United States, it may be regulated by the FDA for pharmaceutical applications and the EPA for environmental safety. Specific requirements should be checked based on the intended use and jurisdiction.

Are there alternatives to 2-Methyl-2-proanyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}-1-azetidinecarboxylate (CAS: 877399-31-0) in synthesis?

There are several alternatives to this compound in synthesis, including other azetidine derivatives and pyrazole analogs. Common alternatives include different boronic acids and esters, which may offer similar functionalities with varying reactivity and synthetic routes. Consulting chemical databases and literature can provide a comprehensive list of viable alternatives.

What is the market or research trend for 2-Methyl-2-proanyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}-1-azetidinecarboxylate (CAS: 877399-31-0)?

Research trends for this compound (CAS: 877399-31-0) are increasingly focused on its use in medicinal chemistry, particularly in developing new drug candidates. Market trends suggest growing interest in its potential as a scaffold for drug discovery. The compound is also being explored in academic settings for its unique chemical properties and potential applications in organic synthesis.

How should waste containing 2-Methyl-2-proanyl 3-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}-1-azetidinecarboxylate (CAS: 877399-31-0) be handled?

Waste containing this compound (CAS: 877399-31-0) should be collected in a sealed container and disposed of through a professional hazardous waste disposal service. Incineration is a common method for disposal, but it should be conducted in an appropriate industrial facility to minimize environmental impact. Ensure all safety precautions are followed and consult local regulations for specific disposal requirements.