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| CAS No.: | 157212-55-0 |
|---|---|
| Name: | Bosentan hydrate |
| Molecular Structure: | |
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| Formula: | C27H31N5O7S |
| Molecular Weight: | 569.638 |
| Synonyms: | Benzenesulfonamide,4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-,monohydrate (9CI); |
| EINECS: | 1592732-453-0 |
| Melting Point: | 114-118 °C |
| Boiling Point: | 742.3 °C at 760 mmHg |
| Flash Point: | 402.8 °C |
| Appearance: | white powder |
| PSA: | 163.26000 |
| LogP: | 5.29340 |
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Chemistry
Molecule structure of Bosentan hydrate (CAS NO.157212-55-0):
IUPAC Name: 4-tert-Butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide hydrate
Molecular Weight: 569.62934 g/mol
Molecular Formula: C27H31N5O7S
Flash Point: 402.8 °C
Enthalpy of Vaporization: 113.61 kJ/mol
Boiling Point: 742.3 °C at 760 mmHg
Vapour Pressure: 3.84E-23 mmHg at 25 °C
H-Bond Donor: 3
H-Bond Acceptor: 12
Rotatable Bond Count: 11
Tautomer Count: 3
Exact Mass: 569.194419
MonoIsotopic Mass: 569.194419
Topological Polar Surface Area: 147
Heavy Atom Count: 40
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)C4=CC=
CC=C4OC.O
InChI: InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
InChIKey: SXTRWVVIEPWAKM-UHFFFAOYSA-N
Product Categories of Bosentan hydrate (CAS NO.157212-55-0): Heterocyclic Compounds;API
Specification
Bosentan hydrate (CAS NO.157212-55-0) is also named as Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-, monohydrate ; Bosentan ; UNII-Q326023R30 ; p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide monohydrate .