Bosentan hydrate
TL;DR: Bosentan hydrate (CAS 157212-55-0) is a chemical compound with molecular formula C22H27N2O4S+ and molecular weight 415.16916 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium
Also Known As: Bosentan hydrate, 2-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium, Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-, hydrate (1:1)
Technical Specifications
| Molecular Formula | C22H27N2O4S+ |
| Molecular Weight | 415.16916 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 85.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 415.16916 Da |
| Heavy Atoms | 29 |
| Complexity | 565.0 |
| SMILES | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC |
| InChIKey | HSUGRBWQSSZJOP-UHFFFAOYSA-O |
Chemical Property Profile of Bosentan hydrate
Property Insights of Bosentan hydrate
The XLogP value of 3.1 indicates that Bosentan hydrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Bosentan hydrate. Following Lipinski's Rule of Five, Bosentan hydrate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Bosentan hydrate?
The CAS number of Bosentan hydrate is 157212-55-0.
What is the molecular formula of Bosentan hydrate?
The molecular formula of Bosentan hydrate is C22H27N2O4S+.
What is the molecular weight of Bosentan hydrate?
The molecular weight of Bosentan hydrate is 415.16916 g/mol.
Where can I buy Bosentan hydrate?
You can request a quote for Bosentan hydrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Bosentan hydrate?
Yes, CoreyChem provides custom synthesis services for Bosentan hydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.