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58492-77-6 molecular structure
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[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanol

ChemBase ID: 37921
Molecular Formular: C11H11NO3
Molecular Mass: 205.20994
Monoisotopic Mass: 205.07389322
SMILES and InChIs

SMILES:
c1(cc(no1)CO)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1onc(c1)CO
InChI:
InChI=1S/C11H11NO3/c1-14-10-4-2-8(3-5-10)11-6-9(7-13)12-15-11/h2-6,13H,7H2,1H3
InChIKey:
FZOLFKJKTKFVPO-UHFFFAOYSA-N

Cite this record

CBID:37921 http://www.chembase.cn/molecule-37921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanol
IUPAC Traditional name
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methanol
Synonyms
[5-(4-Methoxyphenyl)isoxazol-3-yl]methanol
CAS Number
58492-77-6
MDL Number
MFCD06199341
PubChem SID
161001228
PubChem CID
16641466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16641466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.72479  H Acceptors
H Donor LogD (pH = 5.5) 1.0614682 
LogD (pH = 7.4) 1.0614684  Log P 1.0614686 
Molar Refractivity 55.2706 cm3 Polarizability 22.233852 Å3
Polar Surface Area 55.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.769 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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