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1143-82-4 molecular structure
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ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

ChemBase ID: 798736
Molecular Formular: C13H13NO3
Molecular Mass: 231.24722
Monoisotopic Mass: 231.08954328
SMILES and InChIs

SMILES:
o1nc(c(c1C)C(=O)OCC)c1ccccc1
Canonical SMILES:
CCOC(=O)c1c(C)onc1c1ccccc1
InChI:
InChI=1S/C13H13NO3/c1-3-16-13(15)11-9(2)17-14-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKey:
WFAYOALRVTWYQB-UHFFFAOYSA-N

Cite this record

CBID:798736 http://www.chembase.cn/molecule-798736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
Synonyms
ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CAS Number
1143-82-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9307125  LogD (pH = 7.4) 2.9307132 
Log P 2.9307132  Molar Refractivity 64.1878 cm3
Polarizability 25.295702 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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