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132089-43-1 molecular structure
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ethyl 2-(3-chlorophenyl)-1,3-oxazole-4-carboxylate

ChemBase ID: 810969
Molecular Formular: C12H10ClNO3
Molecular Mass: 251.6657
Monoisotopic Mass: 251.03492087
SMILES and InChIs

SMILES:
o1c(nc(c1)C(=O)OCC)c1cc(ccc1)Cl
Canonical SMILES:
CCOC(=O)c1coc(n1)c1cccc(c1)Cl
InChI:
InChI=1S/C12H10ClNO3/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey:
PELAQAAHKNUEML-UHFFFAOYSA-N

Cite this record

CBID:810969 http://www.chembase.cn/molecule-810969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(3-chlorophenyl)-1,3-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(3-chlorophenyl)-1,3-oxazole-4-carboxylate
Synonyms
2-(3-CHLORO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
CAS Number
132089-43-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29964 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29964 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) 3.2900875  LogD (pH = 7.4) 3.2900875 
Log P 3.0900874  Molar Refractivity 73.0757 cm3
Polarizability 24.763708 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

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