5-Amino-3-methylisoxazole (CHEM065148)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-04-03 14:45:41 UTC
Update Date2026-08-22 17:59:31 UTC
Accession NumberCHEM065148
Identification
Common Name5-Amino-3-methylisoxazole
ClassSmall Molecule
Description5-Amino-3-methylisoxazole belongs to the isoxazoles, a subclass of azoles within the organic compounds. It is an organoheterocyclic compound with the chemical formula C4H6N2O1 and an average molecular weight of 98.11 g/mol.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC4H6N2O1
Average Molecular Mass98.105 g/mol
Monoisotopic Mass98.048 g/mol
CAS Registry Number14678-02-5
IUPAC Name3-methyl-1,2-oxazol-5-amine
Traditional Name3-methyl-1,2-oxazol-5-amine
SMILESCC1=NOC(N)=C1
InChI IdentifierInChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
InChI KeyFNXYWHTZDAVRTB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassIsoxazoles
Direct ParentIsoxazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Isoxazole
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility40.5 g/LALOGPS
logP0.43ALOGPS
logP-0.27ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)16.05ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.05 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.05 m³·mol⁻¹ChemAxon
Polarizability9.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID84590
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available