WF 3681
Basic information
- CAS
105364-56-5- Standard SMILES
O=C(O)CCC1OC(=O)C(O)=C1c1ccccc1- InChIKey
PPZVSYXNLXFYAD-UHFFFAOYSA-N- Molecular formula
- C13H12O5
- Average molar mass
- 248.23 g/mol
- Monoisotopic mass
- 248.06847348
Overview
3-(4-Hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid is a butenolide.
Names & identifiers
- Preferred name
- WF 3681
- IUPAC
- 3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid
- English name
- WF 3681
- Molecular formula
- C13H12O5
- Molecular weight
- 248.23
Names & synonyms
WF 3681105364-56-5WF-3681RefChem:9342013-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid(+-)-2,5-Dihydro-4-hydroxy-5-oxo-3-phenyl-2-furanpropanoic acid3-(4-hydroxy-5-oxo-3-phenyl-2,5-dihydro-2-furan)propionic acid2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-2-furanpropanoic acid90055-27-9MLS000863561(+-)-WS 3681MEGxm0_000256
Show more names
(±)-WS-36812-Furanpropanoic acid, 2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-
orb2279523SCHEMBL8904639CHEMBL1544905ACon0_001447ACon1_000871DTXSID20909465CHEBI:182217PPZVSYXNLXFYAD-UHFFFAOYSA-N
Database identifiers
- CAS
105364-56-5- PubChem CID
- 128356
- DTXSID
DTXSID20909465- ChEMBL
CHEMBL1544905- ChEBI
CHEBI:182217- Nikkaji
- J484.320G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 175 · 175-177 °C(Solvent: Chloroform; Hexane)
- Boiling point
- 554.819 · 554.819±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.415 · 1.415±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C
- form
- A solid
- pka
- 4.377 · 4.377±0.10(predicted)
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: > 750mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: > 750mg/kg
Chemistry & industry
Applications
UsesWF-3681 (compound 1) is an aldose reductase inhibitor and a fungal metabolite[1].
Additional notes
DefinitionChEBI: 3-(4-Hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid is a butenolide.
Related reactions
8 records
Compound notes
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