Bosentan Monohydrate
TL;DR: Bosentan Monohydrate (CAS 71250-20-9) is a chemical compound with molecular formula C27H31N5O7S and molecular weight 569.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate
Also Known As: Bosentan hydrate, bosentan monohydrate, Bosentan, Tracleer, bosetan
| Molecular Formula | C27H31N5O7S |
|---|---|
| Molecular Weight | 569.19 g/mol |
| LogP | 3.3792 |
| Topological Polar Surface Area | 155.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 569.1944 |
| Heavy Atoms | 40 |
| Complexity | 839.0 |
Chemical Identifiers
| CAS Number | 71250-20-9 |
|---|---|
| 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.O |
| InChIKey | SXTRWVVIEPWAKM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Bosentan Monohydrate (CAS 71250-20-9), with molecular formula C27H31N5O7S and molecular weight 569.19 g/mol. IUPAC: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide;hydrate.
Chemical Property Profile of Bosentan Monohydrate
Property Insights of Bosentan Monohydrate
The XLogP value of 3.3792 indicates that Bosentan Monohydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.0 Ų indicates high polarity, suggesting Bosentan Monohydrate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bosentan Monohydrate has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bosentan Monohydrate?
The CAS number of Bosentan Monohydrate is 71250-20-9.
What is the molecular formula of Bosentan Monohydrate?
The molecular formula of Bosentan Monohydrate is C27H31N5O7S.
What is the molecular weight of Bosentan Monohydrate?
The molecular weight of Bosentan Monohydrate is 569.19 g/mol.
Where can I buy Bosentan Monohydrate?
You can request a quote for Bosentan Monohydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bosentan Monohydrate?
Yes, KEHONG BIO provides custom synthesis services for Bosentan Monohydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.