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Diflunisal Acyl Glucuronide

CAT: 1596-AR-Z00968-01Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-Z00968-01Size:25 Units
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CAS Number
58446-30-3
Synonyms
(2S,3S,4S,5R,6S) -6- ((2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carbonyl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid; Diflunisal Acyl Glucuronide; 1- (2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-carboxylate) ?-D-Glucopyranuronic Acid
Molecular Formula
C19H16F2O9
Molecular Weight
426.33
API Name
Diflunisal

Chemical Information

Diflunisal glucuronide ester
CAS Number58446-30-3
PubChem CID173625
IUPAC Name(2S,3S,4S,5R,6S)-6-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC19H16F2O9
Molecular Weight426.3
XLogP1.9
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity635
SMILES
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C19H16F2O9/c20-8-2-3-9(11(21)6-8)7-1-4-12(22)10(5-7)18(28)30-19-15(25)13(23)14(24)16(29-19)17(26)27/h1-6,13-16,19,22-25H,(H,26,27)/t13-,14-,15+,16-,19-/m0/s1
InChIKey
HDNSISKAKJZJPR-NAHJCDBISA-N
Chemical Structure
2D Structure
2D structure of Diflunisal glucuronide ester
CAS: 58446-30-3
CID: 173625
Formula: C19H16F2O9
MW: 426.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.3
XLogP31.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass426.07623841
Monoisotopic Mass426.07623841
Topological Polar Surface Area154 Ų
Heavy Atom Count30
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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009545Diflunisal 1-O-β-D-Glucuronide
TRC-D445795-100MGDiflunisal 1-O-beta-D-Glucuronide
TRC-C175605-1MGCandesartan Acyl-Glucuronide
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