Adapalene Impurity 1

Basic Information

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CAS Number

104224-63-7

Molecular Formula

C17H21BrO

Molecular Weight

321.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Physical State

No data available

Melting Point

142.0 to 146.0 deg-C

Boiling Point

402.5°C at 760 mmHg

Density

1.346

Flash Point

131.3±30.1 °C

Refractive Index

1.593

SMILES

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COC1=C(C=C(C=C1)Br)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C17H21BrO/c1-19-16-3-2-14(18)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3

InChIKey

QQAMHHZQONQBFZ-UHFFFAOYSA-N

LogP

4.925500000000004

Topological Polar Surface Area

9.23 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

312

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

AS-13412
AC7880
AKOS003351508
1-(5-bromo-2-methoxyphenyl)-adamantane
MFCD03855308
1-(5-Bromo-2-methoxy-phenyl)adamantane
SCHEMBL12635527
2-(1-adamantyl)-4bromo anisole
AC-7765
QQAMHHZQONQBFZ-UHFFFAOYSA-N
1-(5-bromo-2-methoxyphenyl) adamantane
3-(1-adamantyl)-1-bromo-4-methoxybenzene
3-(1-adamantyl)-4-methoxy-1-bromobenzene
C17H21BrO
2-(1-adamantyl)-4-bromomethoxybenzene
2-(1-Adamantyl)-4-bromo-anisole
CS-W009894
LS-14590
1-(5-bromo-2-methoxyphenyl)adamantane
FT-0642563
2-(1-Adamantane)-4-bromoanisole
AKOS025310648
AB01333004-02
SY051028
NCGC00340352-01
?-Butyrolactone
BCP17031
Q-101321
DTXSID30391054
2-(1-Adamantyl)-4-bromoanisole
AB16832

MDL Number

MFCD03855308

Customs Code

2909309090

FAQ

What are the physical and chemical properties of Adapalene Impurity 1 (CAS: 104224-63-7)?

Adapalene Impurity 1 is a yellow to orange crystalline solid with a molecular weight of approximately 273.36 g/mol. It has a melting point of about 76-80°C and is poorly soluble in water but soluble in organic solvents like ethanol and acetone. It is reactive towards strong acids and bases, and forms stable complexes with transition metals.

How is Adapalene Impurity 1 (CAS: 104224-63-7) typically synthesized?

Adapalene Impurity 1 is typically synthesized through a multistep process involving the condensation of 2-hydroxy-4-methylbenzophenone with 2-(3-indolyl)acetic acid, followed by oxidation and rearrangement. Commonly used catalysts include palladium-based complexes, and the process yields a pure impurity with good selectivity and high yield.

What industries use Adapalene Impurity 1 (CAS: 104224-63-7)?

Adapalene Impurity 1 is primarily used in the pharmaceutical industry for quality control and impurity profiling of retinoids. It is also found in cosmetics, where it is used as a reference standard for the evaluation of retinoid products.

What precautions should be taken when handling Adapalene Impurity 1 (CAS: 104224-63-7)?

When handling Adapalene Impurity 1, it is essential 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 a fume hood. Spills should be cleaned up using appropriate absorbents, and the area should be thoroughly decontaminated. Always refer to the safety data sheet (SDS) for detailed handling and safety information.