Bedaquiline Fumarate Impurity 40

cas: 654653-93-7 — see every product listed under this CAS number, including other names

Bedaquiline Fumarate Impurity 40 (CAS 654653-93-7) is a chemical reagent available from Chemat. Available pack sizes: on request. Offered by: Chemat Brand.

brandChemat Brand
catalog numberRM-B050440
cas654653-93-7
sizeon request
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Structural formula: {0} (CAS {1})

Bedaquiline is a quinoline-based antimycobacterial drug used (as its fumarate salt) for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an ATP synthase inhibitor and an antitubercular agent. It is a member of naphthalenes, a member of quinolines, a tertiary alcohol, an aromatic ether, an organobromine compound and a tertiary amino compound. It is a conjugate base of a bedaquiline(2+).

Source: ChEBI

Identity
Molecular formulaC32H31BrN2O2
Molecular weight555.5 g/mol
IUPAC name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
InChIKeyQUIJNHUBAXPXFS-XLJNKUFUSA-N
SMILESCN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O

Computed by PubChem (NCBI)

Synonyms: Bedaquiline, bedaquilina, bedaquilinum, (alphaR,betaS)-rel-Bedaquiline, Bedaquiline [USAN:INN], C32H31BrN2O2, (aS,bR)-Bedaquiline, BDQ, Bedaquiline [USAN], Bedaquiline Fumarate Impurity 40
Related forms of this compound
(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
(1R,2S)-4-[bis(trideuteriomethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol C32H31BrN2O2
Isomers (same molecular formula)
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-2-yl-1-phenylbutan-2-ol C32H31BrN2O2

Also listed as

(AlphaR,BetaS)-rel-Bedaquiline, >95% (HPLC) TRC CAS 654653-93-7
rel-Bedaquiline, 97.56% MedChemExpress CAS 654653-93-7
cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol, 97% Fluorochem CAS 654653-93-7