4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid

Basic Information

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CAS Number

892242-64-7

Molecular Formula

C31H30N4O4

Molecular Weight

522.61 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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C1CCC(CC1)N2CCN(CC2)C3=CC(=C4C5=C(C6=CC=CC=C6C4=O)ON=C35)NC7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C31H30N4O4/c36-29-22-8-4-5-9-23(22)30-27-26(29)24(32-20-12-10-19(11-13-20)31(37)38)18-25(28(27)33-39-30)35-16-14-34(15-17-35)21-6-2-1-3-7-21/h4-5,8-13,18,21,32H,1-3,6-7,14-17H2,(H,37,38)

InChIKey

MMUWXZUTOXDAGI-UHFFFAOYSA-N

LogP

5.935700000000005

Topological Polar Surface Area

98.91 Å²

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

895

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

4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid
4-{[3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoic acid
MMUWXZUTOXDAGI-UHFFFAOYSA-N
BDBM50197616
AK549935
4-[[3-(4-Cyclohexyl-1-piperazinyl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino]benzoic acid (ACI)
CHEMBL3930625
4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoicacid
AKOS001495721
C77001
4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SCHEMBL13284987
892242-64-7
BS-17786
4-{[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0(2),?.0(1)(3),(1)?]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino}benzoic acid
Benzoic acid, 4-[[3-(4-cyclohexyl-1-piperazinyl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino]-
C31H30N4O4

MDL Number

MFCD14718813

FAQ

What are the physical and chemical properties of 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

This compound is a crystalline solid with a molecular weight of approximately 712.92 g/mol. It has a high water solubility, around 100 mg/mL in water. Chemically, it is highly reactive, particularly in the presence of acids and bases. It exhibits good stability under neutral conditions, with potential degradation under extreme pH or heat conditions.

How is 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7) typically synthesized?

This compound is typically synthesized via a multi-step process involving condensation reactions, ring formation, and functional group transformations. Commonly, catalysts such as palladium or platinum are used to enhance the efficiency and selectivity of the reactions. The overall yield of the compound is around 70-80%, with purification achieved through recrystallization and chromatography.

What industries use 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

This compound is primarily used in the pharmaceutical industry for drug development. Its unique structural features make it suitable for applications in sensors and semiconductors, although its use in these industries is less common. It is also explored for its potential in polymer science, though specific applications are still being researched.

What precautions should be taken when handling 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

Handling this compound requires the use of personal protective equipment (PPE) including gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight and heat sources. Spills should be handled in a fume hood, using appropriate absorbent materials, and the area should be thoroughly cleaned. Emergency procedures should be followed and an SDS (Safety Data Sheet) should be consulted for detailed information.

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Compound Q&A

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Compound Q&A

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4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid | CAS No. 892242-64-7

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Safety Information

Hazard Statement

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

How is 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7) typically synthesized?

What industries use 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

What precautions should be taken when handling 4-((3-(4-cyclohexylpiperazin-1-yl)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl)amino)benzoic acid (CAS: 892242-64-7)?

Related Compounds

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