Bedaquiline Fumarate

Basic Information

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CAS Number

845533-86-0

Molecular Formula

C36H35BrN2O6

Molecular Weight

671.59 g/mol

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

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1

InChIKey

ZLVSPMRFRHMMOY-WWCCMVHESA-N

LogP

6.842300000000008

Topological Polar Surface Area

120.19000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 8

Synonyms & References

English

Bedaquiline Fumarate
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol,(E)-but-2-enedioic acid
P04QX2C1A5
R207910 fumarate
R403323
TMC207 fumarate
UNII-P04QX2C1A5
Bedaquiline (fumarate)
Bedaquiline fumarate
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
fumarate (1:1)

MDL Number

MFCD28167761

FAQ

What regulatory guidelines apply to Bedaquiline Fumarate (CAS: 845533-86-0)?

Bedaquiline fumarate (CAS: 845533-86-0) is subject to various regulatory guidelines including GHS classification for its hazardous properties, REACH regulations for its manufacturing and use in the European Union, and FDA/EPA requirements for its safety and environmental impact. It is crucial to comply with these guidelines to ensure safety and regulatory compliance.

Are there alternatives to Bedaquiline Fumarate (CAS: 845533-86-0) in synthesis?

While Bedaquiline Fumarate (CAS: 845533-86-0) is a key compound in the treatment of multidrug-resistant tuberculosis, alternative synthesis routes using different reagents or intermediates can be explored. Common analogs and isomers include bedaquiline itself and its structural isomers, which can serve as potential alternatives or intermediates in various synthetic pathways.

What is the market or research trend for Bedaquiline Fumarate (CAS: 845533-86-0)?

The market for Bedaquiline Fumarate (CAS: 845533-86-0) is driven by its critical role in the treatment of multidrug-resistant tuberculosis. Research trends are focused on improving its efficacy, developing new formulations, and exploring its potential in combination therapies. Additionally, there is ongoing interest in understanding its mechanism of action and identifying biomarkers for patient response.

How should waste containing Bedaquiline Fumarate (CAS: 845533-86-0) be handled?

Waste containing Bedaquiline Fumarate (CAS: 845533-86-0) should be collected in appropriate containers and disposed of according to hazardous waste regulations. Incineration or professional waste disposal services are recommended to ensure safe and environmentally friendly removal. Proper precautions must be taken to prevent environmental contamination and ensure worker safety during handling and disposal processes.