Bedaquiline Impurity 6

Basic Information

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CAS Number

654655-69-3

Molecular Formula

C17H14BrNO

Molecular Weight

328.21 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

87-89°C

SMILES

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COC1=C(C=C2C=C(C=CC2=N1)Br)CC3=CC=CC=C3

InChI

InChI=1S/C17H14BrNO/c1-20-17-14(9-12-5-3-2-4-6-12)10-13-11-15(18)7-8-16(13)19-17/h2-8,10-11H,9H2,1H3

InChIKey

WMFHVNYOCKTDMX-UHFFFAOYSA-N

LogP

4.596700000000003

Topological Polar Surface Area

22.12 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

305

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

WMFHVNYOCKTDMX-UHFFFAOYSA-N
Quinoline, 6-bromo-2-methoxy-3-(phenylmethyl)-
C17H14BrNO
6-Bromo-2-methoxy-3-benzylquinoline
CS-0009939
DS-2432
3-Benzyl-6-bromo-2-methoxyquinoline
F9995-2406
AC-28386
AMY457
DTXSID90470319
654655-69-3
SY105538
BCP07764
MFCD22493488
A851590
AKOS016003561
3-benzyl-6-bromo-2-methoxy-quinoline
SCHEMBL296886
intermediate compound 3
2-Methoxy-3-benzyl-6-bromoquinoline
AX8219455
AB0033376
X6911
ST24022693

MDL Number

MFCD22493488

Customs Code

2933499090

FAQ

What are the physical and chemical properties of Bedaquiline Impurity 6 (CAS: 654655-69-3)?

Bedaquiline Impurity 6 is a crystalline compound with a molecular weight of approximately 477.4 g/mol. It has a low solubility in water but is more soluble in organic solvents like methanol and ethanol. The compound is relatively stable under normal conditions but can react with strong oxidants.

How is Bedaquiline Impurity 6 (CAS: 654655-69-3) typically synthesized?

Bedaquiline Impurity 6 is synthesized through a series of organic reactions, including Friedel-Crafts acylation and reduction steps. Common catalysts include aluminum chloride and sodium borohydride. The overall yield of the process is moderate, around 70%, with high selectivity for the desired impurity structure.

What industries use Bedaquiline Impurity 6 (CAS: 654655-69-3)?

Bedaquiline Impurity 6 is primarily used in the pharmaceutical industry, particularly in the quality control and testing of bedaquiline, an anti-tuberculosis drug. It is also relevant in research and development for studying the impurity profile of bedaquiline.

What precautions should be taken when handling Bedaquiline Impurity 6 (CAS: 654655-69-3)?

When handling Bedaquiline Impurity 6, it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated area, preferably in a fume hood. Spills should be cleaned up immediately using appropriate absorbents, and the material safety data sheet (MSDS) should be referenced for detailed safety instructions.