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822-63-9 molecular structure
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5-amino-2,3-dihydro-1,2-oxazol-3-one

ChemBase ID: 31852
Molecular Formular: C3H4N2O2
Molecular Mass: 100.07606
Monoisotopic Mass: 100.02727738
SMILES and InChIs

SMILES:
c1c(o[nH]c1=O)N
Canonical SMILES:
Nc1cc(=O)[nH]o1
InChI:
InChI=1S/C3H4N2O2/c4-2-1-3(6)5-7-2/h1H,4H2,(H,5,6)
InChIKey:
SBAQXOKGHJGIGF-UHFFFAOYSA-N

Cite this record

CBID:31852 http://www.chembase.cn/molecule-31852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2,3-dihydro-1,2-oxazol-3-one
IUPAC Traditional name
5-amino-2H-1,2-oxazol-3-one
Synonyms
5-Amino-isoxazol-3-one
5-amino-2,3-dihydro-1,2-oxazol-3-one
CAS Number
822-63-9
MDL Number
MFCD00047072
PubChem SID
160995159
PubChem CID
246219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 246219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9661264  H Acceptors
H Donor LogD (pH = 5.5) -0.97273207 
LogD (pH = 7.4) -1.6978678  Log P -0.8604502 
Molar Refractivity 32.0129 cm3 Polarizability 8.458169 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.033 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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