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MFCD06245568 molecular structure
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methyl 3-(3-hydroxyphenyl)-1,2-oxazole-5-carboxylate

ChemBase ID: 73628
Molecular Formular: C11H9NO4
Molecular Mass: 219.19346
Monoisotopic Mass: 219.05315777
SMILES and InChIs

SMILES:
n1c(c2cccc(c2)O)cc(o1)C(=O)OC
Canonical SMILES:
COC(=O)c1onc(c1)c1cccc(c1)O
InChI:
InChI=1S/C11H9NO4/c1-15-11(14)10-6-9(12-16-10)7-3-2-4-8(13)5-7/h2-6,13H,1H3
InChIKey:
HAKTXBBLPRCPDI-UHFFFAOYSA-N

Cite this record

CBID:73628 http://www.chembase.cn/molecule-73628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(3-hydroxyphenyl)-1,2-oxazole-5-carboxylate
IUPAC Traditional name
methyl 3-(3-hydroxyphenyl)-1,2-oxazole-5-carboxylate
Synonyms
3-(3-Hydroxyphenyl)isoxazole-5-carboxylic acid methyl ester
Methyl 3-(3-hydroxyphenyl)-1,2-isoxazole-5-carboxylate
MDL Number
MFCD06245568
PubChem SID
162038547
PubChem CID
2771850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2771850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.537198  H Acceptors
H Donor LogD (pH = 5.5) 1.9907401 
LogD (pH = 7.4) 1.9876443  Log P 1.9907796 
Molar Refractivity 56.1479 cm3 Polarizability 22.315336 Å3
Polar Surface Area 72.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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