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Diclofenac Acyl-beta-D-glucuronide

CAT: 0572-TRC-D436475-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D436475-10MGSize:10 mg
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CAS Number
64118-81-6
Synonyms
β-D-Glucopyranuronic acid, 1-[2-[(2,6-dichlorophenyl)amino]benzeneacetate]; Diclofenac glucuronide; Diclofenac-β-D-glucuronide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc3c(Cl)cccc3Cl)O[C@@H]([C@H]1O)C(=O)O
Molecular Formula
C20 H19 Cl2 N O8
Molecular Weight
472.27
InChI
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Diclofenac glucuronide

Diclofenac beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It is functionally related to a diclofenac.

CAS Number64118-81-6
PubChem CID16084218
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC20H19Cl2NO8
Molecular Weight472.3
XLogP2.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity630
SMILES
C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
JXIKYYSIYCILNG-HBWRTXEVSA-N
Chemical Structure
2D Structure
2D structure of Diclofenac glucuronide
CAS: 64118-81-6
CID: 16084218
Formula: C20H19Cl2NO8
MW: 472.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.3
XLogP32.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass471.0487720
Monoisotopic Mass471.0487720
Topological Polar Surface Area146 Ų
Heavy Atom Count31
Formal Charge0
Complexity630
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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Alternative Products

CatalogName
AR-D01696-01Diclofenac-acyl-beta-D-glucuronide
293102-01Diclofenac acyl-D-glucuronide
sc-207559Diclofenac Acyl-β-D-glucuronide
MBS6062639-01Diclofenac Acyl-beta-D-glucuronide Allyl Ester
HY-126848Diclofenac acyl glucuronide
AR-D06084-01Diclofenac Acyl-β-D-glucuronide Allyl Ester
AR-D01722-01Diclofenac-d4 Acyl Glucuronide
009309Diclofenac Acyl-β-D-glucuronide Allyl Ester discontinued
AR-D01721-014'-Hydroxy Diclofenac Acyl Glucuronide
432563-014-Hydroxy Diclofenac Acyl Glucuronide

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