[3-(2-methylprop-2-enoylamino)phenyl]boronic acid (CED0183034)

Record Information
Version1.0
Creation Date2026-08-17 23:00:48 UTC
Update Date2026-08-17 23:00:48 UTC
Accession NumberCHEM144353
Identification
Common Name[3-(2-methylprop-2-enoylamino)phenyl]boronic acid
ClassSmall Molecule
Description
[3-(2-methylprop-2-enoylamino)phenyl]boronic acid is an organic compound with the formula C10H12BNO3 and an average molecular weight of 205.02 g/mol. [3-(2-methylprop-2-enoylamino)phenyl]boronic acid belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified under the superclass of benzenoids. This substance has been identified in one recorded source: food, food processing & cookware, specifically during the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H12BNO3
Average Molecular Mass205.020 g/mol
Monoisotopic Mass205.091 g/mol
CAS Registry Number48150-45-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H12BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
InChI KeyGBBUBIKYAQLESK-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
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2453.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)326.577
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)304.235
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)3.19182
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)120.744
Subtilisin Carlsberg structureClick to view 3D structureSubtilisin CarlsbergP00780Bacillus licheniformisPredicted (SEA)0.155698
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)88.5924
Click to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)0.544945
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)155.543
Click to view 3D structureAldehyde dehydrogenase 1A1P51647Rattus norvegicusPredicted (SEA)5.68299
Click to view 3D structureChymotrypsinogen AP00766Bos taurusPredicted (SEA)396.33
Lipoprotein lipase structureClick to view 3D structureLipoprotein lipaseP06858HumansPredicted (SEA)13.6236
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)1432.97
Click to view 3D structureAminodeoxyfutalosine synthaseQ5SK48Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)128.062
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)1651.03
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)2437.15
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)3768.45
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7209.46
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)4704.19
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)5266.97
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)426.302
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7476.33
D-alanyl-D-alanine carboxypeptidase structureClick to view 3D structureD-alanyl-D-alanine carboxypeptidaseP39045Actinomadura sp. (strain R39)Predicted (SEA)341.602
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)1085.69
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)7260.14
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)5374.17
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available