5-(aminomethyl)-3h-2-benzofuran-1-one (CED0316366)

Record Information
Version1.0
Creation Date2026-09-01 17:38:16 UTC
Update Date2026-09-01 17:38:16 UTC
SynCED IDCED0316366
Secondary Accession Numbers
  • CHEM362347
Identification
Common Name5-(aminomethyl)-3h-2-benzofuran-1-one
ClassSmall Molecule
Description
5-(aminomethyl)-3h-2-benzofuran-1-one is a chemical compound with the formula C9H9NO2. It has an average molecular weight of 163.17 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9NO2
Average Molecular MassNot Available
Monoisotopic Mass163.063 g/mol
CAS Registry Number1427451-79-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1C2=C(C=CC(=C2)CN)C(=O)O1
InChI IdentifierInChI=1S/C9H9NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,4-5,10H2
InChI KeyNQXITLCDIWDXFW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1532.0 Log mg/kg [860:2700]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureATP-sensitive inward rectifier potassium channel 1P35560Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.371
Statistical Significance
8.80e-04
Supporting Reference Compounds
7
E-value
6.85073
Click to view 3D structurePerforin-1P14222HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.5
Statistical Significance
1.00e-04
Supporting Reference Compounds
3
E-value
0.778492
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.371
Statistical Significance
0.1168
Supporting Reference Compounds
1498
E-value
909.435
Click to view 3D structureATP-sensitive inward rectifier potassium channel 1P48048HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.371
Statistical Significance
0.0012
Supporting Reference Compounds
9
E-value
9.03051
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.5
Statistical Significance
0.0577
Supporting Reference Compounds
406
E-value
449.268
Gag-Pol polyprotein structureClick to view 3D structureGag-Pol polyproteinP03355MoMLVPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.313
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.371
Statistical Significance
0.0858
Supporting Reference Compounds
593
E-value
668.024
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.375
Statistical Significance
0.064
Supporting Reference Compounds
372
E-value
497.924
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.375
Statistical Significance
0.0569
Supporting Reference Compounds
332
E-value
442.729
Beta-lactamase OXA-10 structureClick to view 3D structureBeta-lactamase OXA-10P14489Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.271 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.375
Statistical Significance
0.0334
Supporting Reference Compounds
172
E-value
260.328
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.375
Statistical Significance
0.0144
Supporting Reference Compounds
78
E-value
112.492
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.375
Statistical Significance
0.0124
Supporting Reference Compounds
70
E-value
96.7666
Click to view 3D structureTryptase beta-2P21845Mus musculusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
4.90e-04
Supporting Reference Compounds
1
E-value
3.81461
Click to view 3D structureATP-sensitive inward rectifier potassium channel 10P78508HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.371
Statistical Significance
9.60e-04
Supporting Reference Compounds
3
E-value
7.47353
Click to view 3D structureInward rectifier potassium channel 13O60928HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.371
Statistical Significance
9.60e-04
Supporting Reference Compounds
3
E-value
7.47353
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.375
Statistical Significance
0.0288
Supporting Reference Compounds
151
E-value
223.894
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.375
Statistical Significance
0.0597
Supporting Reference Compounds
242
E-value
464.604
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.375
Statistical Significance
0.042
Supporting Reference Compounds
157
E-value
327.122
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.375
Statistical Significance
0.0628
Supporting Reference Compounds
165
E-value
489.049
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.3
Statistical Significance
0.0246
Supporting Reference Compounds
89
E-value
191.665
Click to view 3D structureDNA helicase IVP15038Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.245 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.6116
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.375
Statistical Significance
0.1697
Supporting Reference Compounds
407
E-value
1321.33
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.313
Statistical Significance
0.0173
Supporting Reference Compounds
79
E-value
134.991
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.3
Statistical Significance
0.0313
Supporting Reference Compounds
85
E-value
243.59
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available