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3,4-dichloro-5-phenylfuran-2(5H)-one ID: ALA4462961
Chembl Id: CHEMBL4462961
Cas Number: 72857-85-3
PubChem CID: 2727802
Max Phase: Preclinical
Molecular Formula: C10H6Cl2O2
Molecular Weight: 229.06
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C1OC(c2ccccc2)C(Cl)=C1Cl
Standard InChI: InChI=1S/C10H6Cl2O2/c11-7-8(12)10(13)14-9(7)6-4-2-1-3-5-6/h1-5,9H
Standard InChI Key: DCZUHULHKRPPLT-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 229.06Molecular Weight (Monoisotopic): 227.9745AlogP: 2.97#Rotatable Bonds: 1Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.26CX Basic pKa: ┄CX LogP: 2.95CX LogD: 2.95Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.69Np Likeness Score: 0.24
References 1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M.. (2019) Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore., 171 [PMID:30909021 ] [10.1016/j.ejmech.2019.03.021 ]