CAS
916825-05-3 Purity
96%
916825-05-3 Purity
96%
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Flurbiprofen acyl-beta-D-glucuronide
CAS
91683-37-3
Catalog Number
ACM91683373
Category
Other Products
Molecular Weight
420.39
Molecular Formula
C21H21FO8
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Specification
Synonyms
1-(2-Fluoro-α-methyl[1,1'-biphenyl]-4-acetate)-β-D-glucopyranuronic Acid; Flurbiprofen Glucuronide;
IUPAC Name
(2S,3S,4S,5R,6S)-6-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Canonical SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI Key
PLPQBSOCUVSKTP-DHOLTFTNSA-N
Boiling Point
616.3±55.0 °C (760 mmHg)
Density
1.49±0.1 g/cm³ (20 °C, 760 mmHg)
Appearance
yellow Solid
Exact Mass
420.12200
H-Bond Acceptor
9
H-Bond Donor
4
What is the molecular formula of Flurbiprofen acyl-beta-D-glucuronide?
The molecular formula of Flurbiprofen acyl-beta-D-glucuronide is C21H21FO8.
What is the molecular weight of Flurbiprofen acyl-beta-D-glucuronide?
The molecular weight of Flurbiprofen acyl-beta-D-glucuronide is 420.4 g/mol.
What is the IUPAC name of Flurbiprofen acyl-beta-D-glucuronide?
The IUPAC name of Flurbiprofen acyl-beta-D-glucuronide is 6-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the InChI of Flurbiprofen acyl-beta-D-glucuronide?
The InChI of Flurbiprofen acyl-beta-D-glucuronide is InChI=1S/C21H21FO8/c1-10(12-7-8-13(14(22)9-12)11-5-3-2-4-6-11)20(28)30-21-17(25)15(23)16(24)18(29-21)19(26)27/h2-10,15-18,21,23-25H,1H3,(H,26,27).
What is the InChIKey of Flurbiprofen acyl-beta-D-glucuronide?
The InChIKey of Flurbiprofen acyl-beta-D-glucuronide is PLPQBSOCUVSKTP-UHFFFAOYSA-N.
What is the canonical SMILES of Flurbiprofen acyl-beta-D-glucuronide?
The canonical SMILES of Flurbiprofen acyl-beta-D-glucuronide is CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O.
What is the XLogP3-AA value of Flurbiprofen acyl-beta-D-glucuronide?
The XLogP3-AA value of Flurbiprofen acyl-beta-D-glucuronide is 2.1.
How many hydrogen bond donor counts are there in Flurbiprofen acyl-beta-D-glucuronide?
There are 4 hydrogen bond donor counts in Flurbiprofen acyl-beta-D-glucuronide.
How many hydrogen bond acceptor counts are there in Flurbiprofen acyl-beta-D-glucuronide?
There are 9 hydrogen bond acceptor counts in Flurbiprofen acyl-beta-D-glucuronide.
What is the topological polar surface area of Flurbiprofen acyl-beta-D-glucuronide?
The topological polar surface area of Flurbiprofen acyl-beta-D-glucuronide is 134.2.
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