2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate

Basic Information

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CAS Number

864770-82-1

Molecular Formula

C19H27BN2O4

Molecular Weight

358.25 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

Physical State

White to Yellow Solid

Boiling Point

476℃

Density

1.12

Flash Point

242℃

SMILES

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Cc1nn(C(=O)OC(C)(C)C)c2ccc(cc12)B3OC(C)(C)C(C)(C)O3

InChI

InChI=1S/C19H27BN2O4/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4/h9-11H,1-8H3

InChIKey

FQAORYQTZLGOBK-UHFFFAOYSA-N

LogP

3.427120000000002

Topological Polar Surface Area

62.58000000000001 Å²

Hydrogen Bond Donor/Acceptor

0 / 6

Complexity

544

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

tert-Butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
1-N-Boc-3-methyl-indazole-5-boronic acid pinacol ester
1-N-Boc-3-Methylindazole-5-boronic acid pinacol ester
tert-butyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
1,1-dimethylethyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
1-BOC-3-METHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-indazo
N-boc-3-methyl-5-indazoleboronic acid pinacol ester
FQAORYQTZLGOBK-UHFFFAOYSA-N
C19H27BN2O4
3554AC
MB13495
OR360108
AX8164807
ST24031773

MDL Number

MFCD13195073

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1)?

2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1) is a white crystalline solid with a molecular weight of approximately 451.45 g/mol. It has limited water solubility and good solubility in organic solvents like methanol and dichloromethane. This compound is reactive towards nucleophiles and can undergo deprotection under basic conditions. It is stable under standard storage conditions but should be stored in a dry, cool place away from strong acids and bases.

How is 2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1) typically synthesized?

2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1) is typically synthesized via a multistep route involving the coupling of a boronic acid derivative with an indazole carboxylic acid under palladium catalysis. The reaction is conducted in the presence of a base such as potassium carbonate and a Pd(II) catalyst. The product can be isolated by filtration and purified using column chromatography.

What industries use 2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1)?

2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1) is primarily used in the pharmaceutical industry as a precursor for organic synthesis. It is also utilized in the development of materials for sensors and semiconductors due to its unique reactive properties and stability.

What precautions should be taken when handling 2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1)?

When handling 2-Methyl-2-propanyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate (CAS: 864770-82-1), appropriate personal protective equipment (PPE) should be worn, including gloves, goggles, and a lab coat. The reaction should be carried out in a fume hood due to the potential for the release of volatile substances. Spills should be cleaned up using appropriate absorbents and disposed of in accordance with local regulations. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information.