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Bosentan O-Desmethyl Impurity

CAT: 1299-RM-B191408-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B191408-01Size:10 mg
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CAS Number
253688-61-8
Synonyms
4- (1,1-Dimethylethyl) -N-[6- (2-hydroxyethoxy) -5- (2-hydroxyphenoxy) [2,2'-bipyrimidin]-4-yl]benzenesulfonamide
Molecular Formula
C26H27N5O6S
Molecular Weight
537.59
Target Alternative Name
Bosentan
Product Name Synonym
4- (1,1-Dimethylethyl) -N-[6- (2-hydroxyethoxy) -5- (2-hydroxyphenoxy) [2,2'-bipyrimidin]-4-yl]benzenesulfonamide

Chemical Information

Desmethyl Bosentan
CAS Number253688-61-8
PubChem CID6426756
IUPAC Name4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
Molecular FormulaC26H27N5O6S
Molecular Weight537.6
XLogP3.5
Topological Polar Surface Area165
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity823
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=C4O
InChI
InChI=1S/C26H27N5O6S/c1-26(2,3)17-9-11-18(12-10-17)38(34,35)31-22-21(37-20-8-5-4-7-19(20)33)25(36-16-15-32)30-24(29-22)23-27-13-6-14-28-23/h4-14,32-33H,15-16H2,1-3H3,(H,29,30,31)
InChIKey
STTLKJGYAWXIPP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desmethyl Bosentan
CAS: 253688-61-8
CID: 6426756
Formula: C26H27N5O6S
MW: 537.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.6
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass537.16820477
Monoisotopic Mass537.16820477
Topological Polar Surface Area165 Ų
Heavy Atom Count38
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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