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885273-64-3 molecular structure
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ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate

ChemBase ID: 810913
Molecular Formular: C12H10BrNO3
Molecular Mass: 296.1167
Monoisotopic Mass: 294.98440519
SMILES and InChIs

SMILES:
o1nc(cc1C(=O)OCC)c1c(cccc1)Br
Canonical SMILES:
CCOC(=O)c1onc(c1)c1ccccc1Br
InChI:
InChI=1S/C12H10BrNO3/c1-2-16-12(15)11-7-10(14-17-11)8-5-3-4-6-9(8)13/h3-7H,2H2,1H3
InChIKey:
ZBZLONUIRIWFAZ-UHFFFAOYSA-N

Cite this record

CBID:810913 http://www.chembase.cn/molecule-810913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate
IUPAC Traditional name
ethyl 3-(2-bromophenyl)-1,2-oxazole-5-carboxylate
Synonyms
3-(2-BROMO-PHENYL)-ISOXAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
CAS Number
885273-64-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29903 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29903 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4199057  LogD (pH = 7.4) 3.4199057 
Log P 3.4199057  Molar Refractivity 66.5384 cm3
Polarizability 26.34455 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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INTERNET

INTERNET

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