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127919-32-8 molecular structure
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ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate

ChemBase ID: 294691
Molecular Formular: C12H10BrNO3
Molecular Mass: 296.1167
Monoisotopic Mass: 294.98440519
SMILES and InChIs

SMILES:
CCOC(=O)c1c(ocn1)c1ccc(Br)cc1
Canonical SMILES:
CCOC(=O)c1ncoc1c1ccc(cc1)Br
InChI:
InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-11(17-7-14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKey:
IFMPSXDSMLDCNJ-UHFFFAOYSA-N

Cite this record

CBID:294691 http://www.chembase.cn/molecule-294691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 5-(4-bromophenyl)-1,3-oxazole-4-carboxylate
Synonyms
Ethyl 5-(4-bromophenyl)oxazole-4-carboxylate
ETHYL 5-(4'-BROMOPHENYL)-1,3-OXAZOLE-4-CARBOXYLATE
CAS Number
127919-32-8
MDL Number
MFCD02179427
PubChem SID
180680222
PubChem CID
2758809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9972515  LogD (pH = 7.4) 2.9972515 
Log P 2.7972515  Molar Refractivity 65.8058 cm3
Polarizability 26.341795 Å3 Polar Surface Area 52.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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