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Benzofuran ID: ALA363614
Cas Number: 1571080-49-3
PubChem CID: 9223
Product Number: W12298, Order Now?
Max Phase: Preclinical
Molecular Formula: C8H6O
Molecular Weight: 118.13
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Benzofuran | BENZOFURAN|2,3-Benzofuran|271-89-6|Coumarone|1-Benzofuran|Benzo[b]furan|Cumarone|Benzofurfuran|Coumaron|Benzo(b)furan|1-Oxindene|1-Oxidene|NCI-C56166|benzo[b]furane|Benzofuran-d4|Benzofuran (1mg/mL In Dichloromethane)|CHEMBL363614|DTXSID6020141|CHEBI:35260|1571080-49-3|NSC-1255|MFCD00005847|LK6946W774|NCGC00091088-05|BZF|Benzofuran (IUPAC)|Cumaron|CCRIS 2384|HSDB 4173|NSC 1255|EINECS 205-982-6|bezofuran|BRN 0107704|AI3-17613|UNII-LK6946W774|1-Oxaindene|1-Benzofuran #|BENZOFURAN [MI] Show More⌵
Canonical SMILES: c1ccc2occc2c1
Standard InChI: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Standard InChI Key: IANQTJSKSUMEQM-UHFFFAOYSA-N
Molfile:
RDKit 2D
9 10 0 0 0 0 0 0 0 0999 V2000
-0.9558 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
9 1 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 9 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 118.13Molecular Weight (Monoisotopic): 118.0419AlogP: 2.43#Rotatable Bonds: ┄Polar Surface Area: 13.14Molecular Species: NEUTRALHBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.13CX LogD: 2.13Aromatic Rings: 2Heavy Atoms: 9QED Weighted: 0.52Np Likeness Score: 0.39
References 1. Graves AP, Brenk R, Shoichet BK.. (2005) Decoys for docking., 48 (11): [PMID:15916423 ] [10.1021/jm0491187 ] 2. Nyanguile O, Pauwels F, Van den Broeck W, Boutton CW, Quirynen L, Ivens T, van der Helm L, Vandercruyssen G, Mostmans W, Delouvroy F, Dehertogh P, Cummings MD, Bonfanti JF, Simmen KA, Raboisson P.. (2008) 1,5-benzodiazepines, a novel class of hepatitis C virus polymerase nonnucleoside inhibitors., 52 (12): [PMID:18852280 ] [10.1128/aac.00669-08 ] 3. PubChem BioAssay data set, 4. PubChem BioAssay data set, 5. PubChem BioAssay data set, 6. PubChem BioAssay data set, 7. Unpublished dataset, 8. PubChem BioAssay data set,