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508182-19-2 molecular structure
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3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

ChemBase ID: 31000
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
N1=C(CC(O1)C(=O)O)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1C1=NOC(C1)C(=O)O
InChI:
InChI=1S/C11H11NO4/c1-15-9-5-3-2-4-7(9)8-6-10(11(13)14)16-12-8/h2-5,10H,6H2,1H3,(H,13,14)
InChIKey:
DZQPCQZVKAAAJK-UHFFFAOYSA-N

Cite this record

CBID:31000 http://www.chembase.cn/molecule-31000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
IUPAC Traditional name
3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Synonyms
3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
3-(2-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
3-(2-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CAS Number
508182-19-2
MDL Number
MFCD06011105
PubChem SID
160994307
PubChem CID
2978658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2978658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5453622  H Acceptors
H Donor LogD (pH = 5.5) -0.76277894 
LogD (pH = 7.4) -2.0295959  Log P 0.8586381 
Molar Refractivity 55.1982 cm3 Polarizability 21.467295 Å3
Polar Surface Area 68.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.562 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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