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16691-25-1 molecular structure
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ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate

ChemBase ID: 115354
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
c1(oc(nn1)c1ccccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nnc(o1)c1ccccc1
InChI:
InChI=1S/C11H10N2O3/c1-2-15-11(14)10-13-12-9(16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
IHWHTIPPAPNKLN-UHFFFAOYSA-N

Cite this record

CBID:115354 http://www.chembase.cn/molecule-115354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
IUPAC Traditional name
ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
Synonyms
ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CAS Number
16691-25-1
MDL Number
MFCD03753690
PubChem SID
162100037
PubChem CID
651752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 651752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7172856  LogD (pH = 7.4) 1.7172856 
Log P 1.5172856  Molar Refractivity 68.3363 cm3
Polarizability 22.021767 Å3 Polar Surface Area 65.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Partition Coefficient
2.55 expand Show data source
Hydrophobicity(logP)
1.311 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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