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63366-79-0 molecular structure
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ethyl 3-methyl-1,2-oxazole-5-carboxylate

ChemBase ID: 53128
Molecular Formular: C7H9NO3
Molecular Mass: 155.15126
Monoisotopic Mass: 155.05824315
SMILES and InChIs

SMILES:
c1(cc(no1)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1onc(c1)C
InChI:
InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3
InChIKey:
LPMIZTNZMHVVSS-UHFFFAOYSA-N

Cite this record

CBID:53128 http://www.chembase.cn/molecule-53128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methyl-1,2-oxazole-5-carboxylate
IUPAC Traditional name
ethyl 3-methyl-1,2-oxazole-5-carboxylate
Synonyms
ethyl 3-methyl-1,2-oxazole-5-carboxylate
Ethyl 3-methylisoxazole-5-carboxylate
CAS Number
63366-79-0
MDL Number
MFCD11656615
PubChem SID
162057891
PubChem CID
10329487

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74944717  LogD (pH = 7.4) 0.7494474 
Log P 0.7494474  Molar Refractivity 38.7429 cm3
Polarizability 14.443314 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.17 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
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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