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89205-07-2 molecular structure
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5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylic acid

ChemBase ID: 34729
Molecular Formular: C11H9NO4
Molecular Mass: 219.19346
Monoisotopic Mass: 219.05315777
SMILES and InChIs

SMILES:
c1(c(ocn1)c1ccc(cc1)OC)C(=O)O
Canonical SMILES:
COc1ccc(cc1)c1ocnc1C(=O)O
InChI:
InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-9(11(13)14)12-6-16-10/h2-6H,1H3,(H,13,14)
InChIKey:
XVXCIDWYZMBWJU-UHFFFAOYSA-N

Cite this record

CBID:34729 http://www.chembase.cn/molecule-34729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
IUPAC Traditional name
5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
Synonyms
5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CAS Number
89205-07-2
MDL Number
MFCD03644147
PubChem SID
160998036
PubChem CID
2779782

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.3681257  Molar Refractivity 55.1285 cm3
Polarizability 22.137772 Å3 Polar Surface Area 72.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9133215  H Acceptors
H Donor LogD (pH = 5.5) -0.22474462 
LogD (pH = 7.4) -1.8385389 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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