Basic information
- CAS
654655-80-8- Standard SMILES
COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12- InChIKey
QUIJNHUBAXPXFS-UHFFFAOYSA-N- Molecular formula
- C32H31BrN2O2
- Average molar mass
- 555.5 g/mol
- Monoisotopic mass
- 554.15689
Names & identifiers
- Preferred name
- 1-(6-Bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol
- IUPAC
- 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
- English name
- Bedaquiline (Mixture of DiastereoMers)
- Molecular formula
- C32H31BrN2O2
- Molecular weight
- 555.5
Names & synonyms
654655-80-8(Rac)-Bedaquiline1-(6-bromo-2-methoxy-3-quinolyl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenyl-butan-2-ol1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol(1R*,2R*)-1-(6-Bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol654653-93-7MFCD226288726-Bromo-a-[2-(dimethylamino)ethyl]-2-methoxy-a-1-naphthalenyl-ss-phenyl-3-quinolineethanol3-Quinolineethanol, 6-bromo-.alpha.-[2-(dimethylamino)ethyl]-2-methoxy-.alpha.-1-naphthalenyl-.beta.-phenyl-cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol6-Bromo-alpha-[2-(dimethylamino)ethyl]-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-3-quinolineethanol
Show more names
rac-Bedaquiline-d6Bedaquiline Impurity 32Bedaquiline Diastereomers mixerBedaquiline (Mixture of DiastereoMers)
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 715
Physicochemical properties
- Melting point
- 164 °C · >164°C (dec.)
- Boiling point
- 702.7 · 702.7±60.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- Acetonitrile (Slightly, Heated) Chloroform (Slightly, Heated), DMSO (Slightly)
- form
- Solid
- pka
- 13.05 · 13.05±0.29(Predicted)
- color
- Off-White to Pale Yellow
- InChIKey
- QUIJNHUBAXPXFS-UHFFFAOYSA-N
- SMILES
- c1cc2nc(OC)c(C(c3ccccc3)C(CCN(C)C)(O)c3cccc4ccccc34)cc2cc1Br
Chemistry & industry
Applications
UsesBedaquiline is a diarylquinoline derivative that acts as a mycobacterial inhibitor. Bedaquiline shows promise as potential drug in the treatment of tuberculosis.
Upstream & downstream products
Downstream products
Suppliers37 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
Guangzhou Tosun Pharmaceutical Limited+86-18124244216 +86-18124244216 · [email protected]
宁波博盛医药技术有限公司15706225626
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
上海法默生物科技有限公司02136680027 15800370750 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
四川美域高生物医药科技有限公司028-86136736 19130631884 · [email protected]
梯尔希（南京）药物研发有限公司18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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