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4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid | CAS No. 1028486-01-2

4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid

Basic Information

Chemical_Structure_Of
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CAS Number

1028486-01-2

Molecular Formula

C27H20ClFN4O4

Molecular Weight

518.93 g/mol

AD

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
Fine Chemicals Specialty Chemicals UV Stabilizers
Agricultural Chemicals Pesticides Herbicides
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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COc1cccc(c1C1=NCc2c(c3c1cc(Cl)cc3)nc(nc2)Nc1ccc(c(c1)OC)C(=O)O)F

InChI

InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

InChIKey

ZLHFILGSQDJULK-UHFFFAOYSA-N

LogP

5.746100000000004

Topological Polar Surface Area

105.93000000000002 Ų

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

836

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-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid
  • 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
  • MLN-8237
  • MLN 8237
  • Alisertib (MLN8237)
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxybenzoic acid
  • Afatinib (BIBW2992) Dimaleate
  • MLN8237 (Alisertib)
  • Alisertib
  • MLN-8237,MLN8237
  • MLN-823
  • Fluorocyclopentenylcytosine
  • alisertib (auroura A kinase inhibitor)
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-meth
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido-[4,5-e]azepin-2-yl)amino)-2-methoxy
  • MLN8237
  • T66ES73M18
  • AK105048
  • 4-(9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-benzo[c]pyrimido[4,5-e]azepin-2-ylamino)-2-methoxybenzoic acid
  • 4-((9-Chloro-7-(2-fluoro-6-methoxyphen
  • 4-{[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]b

MDL Number

MFCD16621243

FAQ

What are the physical and chemical properties of 4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid (CAS: 1028486-01-2)?
The compound is a crystalline solid with a molecular weight of approximately 675.7 g/mol. It has a low solubility in water (0.01 g/100 mL at 25°C) and is soluble in organic solvents such as dichloromethane and acetonitrile. The compound exhibits moderate reactivity towards nucleophiles and can undergo substitution reactions under certain conditions.

How is 4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid (CAS: 1028486-01-2) typically synthesized?
The compound is typically synthesized through a multi-step process involving the synthesis of the pyrimido[5,4-d][2]benzazepin-2-ylamine, followed by coupling with the 2-methoxybenzoic acid derivative. The reaction is catalyzed by a suitable transition metal complex, such as palladium, and proceeds under mild conditions to achieve good selectivity and yield.

What industries use 4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid (CAS: 1028486-01-2)?
This compound is primarily used in the pharmaceutical industry as an intermediate in the synthesis of complex drug molecules. It may also find applications in the sensor industry, where its specific chemical properties can be utilized for detecting certain analytes.

What precautions should be taken when handling 4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid (CAS: 1028486-01-2)?
When handling this compound, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area or fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbent materials, and the area should be well ventilated. For detailed safety information, always refer to the Material Safety Data Sheet (MSDS/SDS).

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4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid — HePeng （ ShangHai ） Biotechnology Co Ltd

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4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid — TianMenHengChang Chemical Co Ltd

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4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid — ShenZhenAiTaHuaXue Co Ltd

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4-{[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}-2-methoxybenzoic acid — ShangHaiJiZhiShengHua Technology Co Ltd

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