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134889-04-6 molecular structure
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ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

ChemBase ID: 41620
Molecular Formular: C14H13ClN2O4
Molecular Mass: 308.71702
Monoisotopic Mass: 308.05638459
SMILES and InChIs

SMILES:
c1(c(noc1C)C(=O)OCC)C(=O)Nc1ccc(Cl)cc1
Canonical SMILES:
CCOC(=O)c1noc(c1C(=O)Nc1ccc(cc1)Cl)C
InChI:
InChI=1S/C14H13ClN2O4/c1-3-20-14(19)12-11(8(2)21-17-12)13(18)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,16,18)
InChIKey:
WMOOOFRTGANMKG-UHFFFAOYSA-N

Cite this record

CBID:41620 http://www.chembase.cn/molecule-41620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
IUPAC Traditional name
ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
Synonyms
Ethyl 4-[(4-chloroanilino)carbonyl]-5-methyl-3-isoxazolecarboxylate
CAS Number
134889-04-6
MDL Number
MFCD00664765
PubChem SID
162046383
PubChem CID
2764033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.842623  H Acceptors
H Donor LogD (pH = 5.5) 2.7793984 
LogD (pH = 7.4) 2.7779307  Log P 2.7794173 
Molar Refractivity 79.3899 cm3 Polarizability 28.961113 Å3
Polar Surface Area 81.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
108 - 110 °C expand Show data source
108-110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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