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3445-52-1 molecular structure
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5-methyl-1,2-oxazole-3-carboxamide

ChemBase ID: 58833
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
c1(noc(c1)C)C(=O)N
Canonical SMILES:
Cc1cc(no1)C(=O)N
InChI:
InChI=1S/C5H6N2O2/c1-3-2-4(5(6)8)7-9-3/h2H,1H3,(H2,6,8)
InChIKey:
KBOSIRPMGVGOEP-UHFFFAOYSA-N

Cite this record

CBID:58833 http://www.chembase.cn/molecule-58833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-methyl-1,2-oxazole-3-carboxamide
Synonyms
5-Methylisoxazole-3-carboxamide
CAS Number
3445-52-1
MDL Number
MFCD00085128
PubChem SID
162063596
PubChem CID
76981

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.403362  H Acceptors
H Donor LogD (pH = 5.5) -0.22615686 
LogD (pH = 7.4) -0.22615646  Log P -0.22615685 
Molar Refractivity 31.3561 cm3 Polarizability 11.049552 Å3
Polar Surface Area 69.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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