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Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate | CAS No. 629664-81-9

Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

Basic Information

Chemical_Structure_Of
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CAS Number

629664-81-9

Molecular Formula

C25H24F2N2O3

Molecular Weight

438.47 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Esters
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

Boiling Point

617.283°C at 760 mmHg

Density

1.275

SMILES

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CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F

InChI

InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

InChIKey

INASOKQDNHHMRE-UHFFFAOYSA-N

LogP

5.172200000000005

Topological Polar Surface Area

62.4 Ų

Hydrogen Bond Donor/Acceptor

1 / 5

Complexity

768

Safety Information

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Hazard Statement

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

  • MFCD13181507
  • BCP08249
  • 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
  • FT-0756581
  • W12857
  • 629664-81-9
  • MLS006011201
  • isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
  • HY-50911
  • WAY-362450; XL335; FXR-450
  • HMS3651F11
  • s2694
  • CCG-264980
  • NCGC00263105-06
  • SCHEMBL274657
  • Turofexorate isopropyl (USAN/INN)
  • DB12719
  • XL-335
  • WAY362450
  • AKOS016004857
  • SB19599
  • Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino(4,5-b)indole-5- carboxylate
  • SW219807-1
  • NS00072462
  • TUROFEXORATE ISOPROPYL [INN]
  • AS-55045
  • CHEMBL454138
  • XL 335
  • propan-2-yl 3-(3,4-diluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
  • WAY-362450
  • 3-(3,4-Difluorobenzoyl)-1,2,3,6-tetrahydro-1,1-dimethylazepino[4,5-b]indole-5-carboxylic acid 1-methylethyl ester

MDL Number

MFCD13181507

FAQ

What regulatory guidelines apply to Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9)?
Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) falls under the jurisdiction of the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) for classification and labeling. It is also subject to European REACH regulations for registration, evaluation, authorization, and restriction of chemicals, and may require FDA and EPA notification for specific applications and uses in the United States.

Are there alternatives to Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) in synthesis?
There are several alternatives to Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) in synthesis. Common alternatives include other azepinoindole derivatives, such as 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid and its analogs, and other substituted azepinoindoles with different substituents on the benzoyl or azepino rings, which may offer similar or different reactivity profiles.

What is the market or research trend for Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9)?
The market and research trend for Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) is focused on its potential use as a precursor in the synthesis of various medicinal and pharmaceutical compounds. Emerging research is exploring its utility in drug discovery and development, particularly in treating conditions such as inflammation and cancer. Additionally, there is growing interest in its environmental and safety profile, driven by increasing regulatory scrutiny and demands for sustainable chemicals.

How should waste containing Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) be handled?
Waste containing Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CAS: 629664-81-9) should be collected in appropriate containers that are compatible with the chemical's properties and are sealed to prevent leakage. The waste should be stored in a well-ventilated, dry area away from incompatible materials. For disposal, it is recommended to consult local hazardous waste regulations, as it may require specialized incineration or professional waste disposal services to ensure proper handling and minimize environmental impact.

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Isopropyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate — Shanghai Jixiang Biotechnology Co., Ltd.

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