(Z)-2-methyl-peroxyaminoacrylate (CHEM041783)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:41:53 UTC
Update Date2016-11-09 01:22:32 UTC
Accession NumberCHEM041783
Identification
Common Name(Z)-2-methyl-peroxyaminoacrylate
ClassSmall Molecule
DescriptionThe peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Z)-2-Methyl-3-peroxyaminoacrylateChEBI
(Z)-2-Methyl-3-peroxyaminoacrylic acidGenerator
(Z)-2-Methyl-3-aminoperacrylateGenerator
(Z)-2-Hydroxy-3-peroxyaminoacrylateChEBI
(Z)-2-Hydroxy-3-peroxyaminoacrylic acidGenerator
(Z)-2-Methyl-peroxyaminoacrylic acidGenerator
(Z)-2-Methylperoxyaminoacrylic acidGenerator
Chemical FormulaC4H7NO3
Average Molecular Mass117.103 g/mol
Monoisotopic Mass117.043 g/mol
CAS Registry NumberNot Available
IUPAC Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
Traditional Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
SMILES[H]\C(N)=C(/C)C(=O)OO
InChI IdentifierInChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
InChI KeyDYYSAMFOJRGAMQ-IHWYPQMZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Peroxycarboxylic acid
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Hydroperoxide
  • Enamine
  • Monocarboxylic acid or derivatives
  • Peroxol
  • Allylamine
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Primary amine
  • Organic salt
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility103 g/LALOGPS
logP-0.35ALOGPS
logP-0.15ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)7.36ChemAxon
pKa (Strongest Basic)3.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.6 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067i-9800000000-85c460292b4daaabdd31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9200000000-b5da1624185ddca33d03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-d7bcd160e640a4faf27aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-aa48dc8acc25f5651923Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-9500000000-c1cce8096eb976a6f11bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uyi-9000000000-96cc642ea5aae042e2d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9100000000-ff794d5b0dee2ae71c18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-e72e92c1dbcd2e48e59dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-2b671d7ac52b830cbafdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-42f0a2ebd8b75ef48eaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9100000000-04957a91bf9579c747c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9000000000-ee4f7adb0930dde995d1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304002
FooDB IDFDB030178
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26333052
ChEBI ID63250
PubChem Compound ID56927732
Kegg Compound IDC20250
YMDB IDNot Available
ECMDB IDECMDB23125
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20400551