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WF 3681

CAT: 0013-GTR19231738-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231738-01Size:1 mg
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Description
WF 3681 (CAS 90055-27-9) is a natural product suitable for use as an analytical reference standard. It has been utilized in research to study its biological activities, including investigations into its effects in both in vitro and in vivo experimental models.
CAS Number
90055-27-9
Smiles
OC (=O) CCC1OC (=O) C (O) =C1c1ccccc1 |c:10|
Molecular Formula
C13H12O5
Molecular Weight
248.234
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

WF 3681

3-(4-Hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid is a butenolide.

CAS Number90055-27-9
PubChem CID128356
IUPAC Name3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
Molecular FormulaC13H12O5
Molecular Weight248.23
XLogP1.1
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity379
SMILES
C1=CC=C(C=C1)C2=C(C(=O)OC2CCC(=O)O)O
InChI
InChI=1S/C13H12O5/c14-10(15)7-6-9-11(12(16)13(17)18-9)8-4-2-1-3-5-8/h1-5,9,16H,6-7H2,(H,14,15)
InChIKey
PPZVSYXNLXFYAD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of WF 3681
CAS: 90055-27-9
CID: 128356
Formula: C13H12O5
MW: 248.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.23
XLogP31.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass248.06847348
Monoisotopic Mass248.06847348
Topological Polar Surface Area83.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity379
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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