Bedaquiline
TL;DR: Bedaquiline (CAS 654653-81-3) is a chemical compound with molecular formula C28H28BrFN2O2 and molecular weight 522.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol
Also Known As: Bedaquiline, Sirturo (TN), Diarylquinoline deriv, (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol, 3-Quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-aolpha-(3-fluorophenyl)-2-methoxy-beta-phenyl, (alphaR,betaS)-rel-
| Molecular Formula | C28H28BrFN2O2 |
|---|---|
| Molecular Weight | 522.13 g/mol |
| LogP | 6.1164 |
| Topological Polar Surface Area | 45.59 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 522.13184 |
| Heavy Atoms | 34 |
| Complexity | 1282.1456 |
Chemical Identifiers
| CAS Number | 654653-81-3 |
|---|---|
| SMILES | CN(C)CC[C@@](C1=CC(=CC=C1)F)([C@H](C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O |
Product Overview
Bedaquiline (CAS 654653-81-3), with molecular formula C28H28BrFN2O2 and molecular weight 522.13 g/mol. IUPAC: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-2-ol.
Chemical Property Profile of Bedaquiline
Property Insights of Bedaquiline
The XLogP value of 6.1164 indicates that Bedaquiline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.59 Ų, Bedaquiline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Bedaquiline has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bedaquiline?
The CAS number of Bedaquiline is 654653-81-3.
What is the molecular formula of Bedaquiline?
The molecular formula of Bedaquiline is C28H28BrFN2O2.
What is the molecular weight of Bedaquiline?
The molecular weight of Bedaquiline is 522.13 g/mol.
Where can I buy Bedaquiline?
You can request a quote for Bedaquiline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bedaquiline?
Yes, KEHONG BIO provides custom synthesis services for Bedaquiline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.