Bosentan
TL;DR: Bosentan (CAS 147536-97-8) is a chemical compound with molecular formula C27H29N5O6S and molecular weight 551.18384 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
Also Known As: Bosentan, Tracleer, Bosentan hydrate, Actelion, bosentanum
Application Areas
Top 5 of 13 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C27H29N5O6S |
| Molecular Weight | 551.18384 g/mol |
| XLogP | 3.8 |
| Topological Polar Surface Area (TPSA) | 154.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 551.18384 Da |
| Heavy Atoms | 39 |
| Complexity | 839.0 |
| Solubility | Poorly soluble in water (1.0 mg/100 ml) and in aqueous solutions at low pH (0.1 mg/100 ml at pH 1.1 and 4.0; 0.2 mg/100 ml at pH 5.0). Solubility increases at higher pH values (43 mg/100 ml at pH 7.5). |
| SMILES | CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC |
| InChIKey | GJPICJJJRGTNOD-UHFFFAOYSA-N |
Chemical Property Profile of Bosentan
Property Insights of Bosentan
The XLogP value of 3.8 indicates that Bosentan is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 154.0 Ų indicates high polarity, suggesting Bosentan may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bosentan has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Bosentan?
The CAS number of Bosentan is 147536-97-8.
What is the molecular formula of Bosentan?
The molecular formula of Bosentan is C27H29N5O6S.
What is the molecular weight of Bosentan?
The molecular weight of Bosentan is 551.18384 g/mol.
Where can I buy Bosentan?
You can request a quote for Bosentan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Bosentan?
Yes, CoreyChem provides custom synthesis services for Bosentan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.