Showing Compound Card for Krexosim-methyl (CDB006315)

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Record Information
Version1.0
Created at2020-07-28 20:26:53 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006315
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameKrexosim-methyl
Descriptionkresoxim-methyl, also known as bas 490 F or bas-490-02F, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. kresoxim-methyl is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
BAS 490 FChEBI
Methyl (alphae)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateChEBI
Methyl (e)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateChEBI
Methyl (e)-methoxyimino[alpha-(O-tolyloxy)-O-tolyl]acetateChEBI
Methyl (alphae)-a-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateGenerator
Methyl (alphae)-a-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (alphae)-alpha-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (alphae)-α-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetateGenerator
Methyl (alphae)-α-(methoxyimino)-2-[(2-methylphenoxy)methyl]benzeneacetic acidGenerator
Methyl (e)-a-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateGenerator
Methyl (e)-a-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-alpha-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-α-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetateGenerator
Methyl (e)-α-(methoxyimino)-2-((2-methylphenoxy)methyl)benzeneacetic acidGenerator
Methyl (e)-methoxyimino[a-(O-tolyloxy)-O-tolyl]acetateGenerator
Methyl (e)-methoxyimino[a-(O-tolyloxy)-O-tolyl]acetic acidGenerator
Methyl (e)-methoxyimino[alpha-(O-tolyloxy)-O-tolyl]acetic acidGenerator
Methyl (e)-methoxyimino[α-(O-tolyloxy)-O-tolyl]acetateGenerator
Methyl (e)-methoxyimino[α-(O-tolyloxy)-O-tolyl]acetic acidGenerator
BAS-490-02FMeSH
Methyl (e)-methoxyimino(alpha-(O-tolyloxy)-O-tolyl)acetateMeSH
Methyl 2- methoxyimino-2-(2-(O-tolyloxymethyl)phenyl)acetateMeSH
BAS-490 FMeSH
BAS-490FMeSH
Kresoxim methyl esterMeSH
BAS 490FMeSH
Methyl (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetic acidGenerator
Kresoxim-methylMeSH
Chemical FormulaC18H19NO4
Average Molecular Weight313.353
Monoisotopic Molecular Weight313.131408096
IUPAC Namemethyl (2E)-2-(methoxyimino)-2-{2-[(2-methylphenoxy)methyl]phenyl}acetate
Traditional Namemethyl (2E)-(methoxyimino)[2-(2-methylphenoxymethyl)phenyl]acetate
CAS Registry NumberNot Available
SMILES
CO\N=C(\C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C
InChI Identifier
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
InChI KeyZOTBXTZVPHCKPN-HTXNQAPBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.71ALOGPS
logP4.34ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.45 m³·mol⁻¹ChemAxon
Polarizability32.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKresoxim-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-0159-0090000000-74bfe4d602517b2d428d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 9V, positivesplash10-00sr-0690000000-5051710bf3d32e68337a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 18V, positivesplash10-00e9-0970000000-3b76c5dfc93d3b3773cb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 28V, positivesplash10-00si-0930000000-c4dd676955d1454d4e282020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 37V, positivesplash10-00lr-0900000000-8d9a48182386a5ec3de52020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 46V, positivesplash10-0159-1900000000-99fa6eeda22f242133da2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 56V, positivesplash10-0159-3900000000-2584829802d3b5799b492020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0029000000-39b4998f2e12130357992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0irr-0094000000-8e17174310e09ef45e142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-9530000000-95d35c0d095f2191131f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-f135ea1834fbc11a625b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-3096000000-fae1f9a20ad096990da72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kjm-9560000000-1d5e803f15d844af37032016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11017
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6112114
PDB IDNot Available
ChEBI ID2962
References
General ReferencesNot Available