147536-97-8
Product Name:
Bosentan
Formula:
C27H29N5O6S
Synonyms:
4-tert-Butyl-N-[6-(2-hydroxyethoxy)- 5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzenesulfonamide;Bosentan monohydrate
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| 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). |
| LogP | 3.7 |
| Caco2 Permeability | -5.98 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H360:Reproductive toxicity H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P281:Use personal protective equipment as required. |
COMPUTED DESCRIPTORS
| Molecular Weight | 551.6 g/mol |
|---|---|
| XLogP3 | 3.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 11 |
| Exact Mass | 551.18385484 g/mol |
| Monoisotopic Mass | 551.18385484 g/mol |
| Topological Polar Surface Area | 154 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 839 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Bosentan is a sulfonamide, a member of pyrimidines and a primary alcohol. It has a role as an antihypertensive agent and an endothelin receptor antagonist.