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54644-12-1 molecular structure
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5-ethoxy-2-phenyl-1,3-oxazole-4-carboxylic acid

ChemBase ID: 252834
Molecular Formular: C12H11NO4
Molecular Mass: 233.22004
Monoisotopic Mass: 233.06880784
SMILES and InChIs

SMILES:
c1(nc(oc1OCC)c1ccccc1)C(=O)O
Canonical SMILES:
CCOc1oc(nc1C(=O)O)c1ccccc1
InChI:
InChI=1S/C12H11NO4/c1-2-16-12-9(11(14)15)13-10(17-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKey:
FKTHAJTWXRSXRZ-UHFFFAOYSA-N

Cite this record

CBID:252834 http://www.chembase.cn/molecule-252834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethoxy-2-phenyl-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
5-ethoxy-2-phenyl-1,3-oxazole-4-carboxylic acid
Synonyms
5-ethoxy-2-phenyl-1,3-oxazole-4-carboxylic acid
CAS Number
54644-12-1
MDL Number
MFCD08691172
PubChem SID
164308744
PubChem CID
11622763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11622763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.629691  H Acceptors
H Donor LogD (pH = 5.5) 1.3474907 
LogD (pH = 7.4) -0.42956576  Log P 2.2717683 
Molar Refractivity 69.2183 cm3 Polarizability 23.321108 Å3
Polar Surface Area 72.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
Hydrophobicity(logP)
2.976 expand Show data source
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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