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Home/Compounds/CAS 843663-66-1
Formula C32H31BrN2O2MW 555.5Research-use catalog entryCOA/SDS by request

Bedaquiline

CAS Number: 843663-66-1

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Loading RDKit molecule structure...
InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-NC32H31BrN2O2 | MW 555.5

Chemical Absolute Identifiers

CAS Number

843663-66-1

PubChem CID

5388906

Molecular Formula

C32H31BrN2O2

Molecular Weight

555.5 g/mol

Exact Mass

554.15689

InChIKey

QUIJNHUBAXPXFS-XLJNKUFUSA-N

IUPAC Name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

SMILES String

COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

Physical Properties

Melting Point

118.0 °C

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Catalog Facts

Structural features

Bedaquiline (CAS 843663-66-1) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C32H31BrN2O2 and molecular weight 555. 50 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Intended for research-stage medicinal chemistry and intermediate synthesis workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

COA/SDS status, availability, lead time, pack size, and shipment documentation can be confirmed during quotation.

Applications & Classification

Pharmaceutical Intermediate ResearchResearch intermediateCustom synthesis building blockPharmaceutical intermediate researchResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow
Biological target reference

ChEMBL reports experimental activity evidence for: Putative uncharacterized protein atpE (Mycolicibacterium smegmatis) — 3 assays; Voltage-gated inwardly rectifying potassium channel KCNH2 (Homo sapiens) — 13 assays; Replicase polyprotein 1ab (Severe acute respiratory syndrome coronavirus 2) — 2 assays; Sodium-dependent dopamine transporter (Homo sapiens) — 2 assays; Cytochrome P450 3A4 (Homo sapiens) — 5 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Putative uncharacterized protein atpE

Mycolicibacterium smegmatis · SINGLE PROTEIN · 3 qualifying assays · 2 documents · best pChEMBL 8.6

Experimental evidence source: ChEMBL

Voltage-gated inwardly rectifying potassium channel KCNH2

Homo sapiens · SINGLE PROTEIN · 13 qualifying assays · 12 documents · best pChEMBL 6.43

Experimental evidence source: ChEMBL

Replicase polyprotein 1ab

Severe acute respiratory syndrome coronavirus 2 · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.36

Experimental evidence source: ChEMBL

Sodium-dependent dopamine transporter

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.54

Experimental evidence source: ChEMBL

Cytochrome P450 3A4

Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 5 documents

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Names & Synonyms / External Identifiers

Chemical Name

Bedaquiline

Names & Synonyms

bedaquilinaTMC 207bedaquilinumR 2079101-(6-Bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
Show all synonyms
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol(1R,2S) 6-BROMO-ALPHA-(2-(DIMETHYLAMINO)ETHYL)-2-METHOXY-ALPHA-(1-NAPHTHYL)-BETA-PHENYL-3-QUINOLINEETHANOL3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphaS,betaR)-(1R,2S)-1-(6-BROMO-2-METHOXY-QUINOLIN-3-YL)-4-DIMETHYLAMINO-2-(3-FLUOROPHENYL)-1-PHENYL-BUTAN-2-OL1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(3-fluorophenyl)-1-phenyl-butan-2-ol3-Quinolineethanol, 6-Bromo-Alpha-(2-(Dimethylamino)Ethyl)-2-Methoxy-Alpha-1-Naphthalenyl-Beta-Phenyl-, (Alpha-S,Beta-R)-(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol(alphaR,betaS)-rel-BedaquilineBedaquiline [USAN:INN]HSDB 8217C32H31BrN2O2(aS,bR)-Bedaquiline(1R,2S)-1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol(1R,2S)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
External Identifiers
EC NUMBER: 831-215-5DSSTOX SUBSTANCE ID: DTXSID101027810DSSTOX SUBSTANCE ID: DTXSID80903989CHEMBL ID: CHEMBL376488CHEBI ID: CHEBI:72292UNII: 78846I289YDRUGBANK ID: DB08903KEGG ID: D09872METABOLOMICS WORKBENCH ID: 65915NCI THESAURUS CODE: C87658PHARMGKB ID: PA166182604RXCUI: 1364504WIKIDATA ID: Q1257318
Literature & Patent References
DOI 10.1016/j.ejmech.2025.117531Discovery of ultra short β-peptoids with selective activity against drug-resistant Mycobacterium tuberculosis.DOI 10.1021/acs.jmedchem.4c03156Evolution of Small Molecule Inhibitors of &lt;i&gt;Mycobacterium tuberculosis&lt;/i&gt; Menaquinone Biosynthesis.DOI 10.1039/D4MD00663AEnhancing the antimycobacterial efficacy of pyridine-4-carbohydrazide: linkage to additional antimicrobial agents <i>via</i> oxocarboxylic acids.PMID 39568598Enhancing the antimycobacterial efficacy of pyridine-4-carbohydrazide: linkage to additional antimicrobial agents <i>via</i> oxocarboxylic acids.PMID 40035499Evolution of Small Molecule Inhibitors of &lt;i&gt;Mycobacterium tuberculosis&lt;/i&gt; Menaquinone Biosynthesis.PMID 40147341Discovery of ultra short β-peptoids with selective activity against drug-resistant Mycobacterium tuberculosis.DOI 10.1016/j.ejmech.2024.116785Recent advances and challenges of revolutionizing drug-resistant tuberculosis treatment.DOI 10.1021/acs.jmedchem.3c01892Unraveling Dilemmas and Lacunae in the Escalating Drug Resistance of <i>Mycobacterium tuberculosis</i> to Bedaquiline, Delamanid, and Pretomanid.

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference

What happens after RFQ

  1. 1We review the CAS identity, quantity, and documentation request.
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  3. 3We review destination and shipment documentation needs when applicable.
  4. 4We follow up with a quotation or clarification request.

Text Reference Cues

Additional text reference cues are not available for this catalog entry.

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

Related Catalog Entries

Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.

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RFQ questions for CAS 843663-66-1

What are the key identifiers for Bedaquiline (CAS 843663-66-1)?

Bedaquiline is identified by CAS 843663-66-1, with molecular formula C32H31BrN2O2, molecular weight 555.5, InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-N.

Does CAS 843663-66-1 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Putative uncharacterized protein atpE, Voltage-gated inwardly rectifying potassium channel KCNH2, Replicase polyprotein 1ab, Sodium-dependent dopamine transporter, Cytochrome P450 3A4. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 843663-66-1?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for Bedaquiline?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 843663-66-1 available for quotation?

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