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640291-93-6 molecular structure
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[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol

ChemBase ID: 37920
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1(cc(no1)CO)c1ccc(cc1)C
Canonical SMILES:
OCc1noc(c1)c1ccc(cc1)C
InChI:
InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-6,13H,7H2,1H3
InChIKey:
YPDITGIFBYDNAC-UHFFFAOYSA-N

Cite this record

CBID:37920 http://www.chembase.cn/molecule-37920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol
IUPAC Traditional name
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol
Synonyms
[5-(4-Methylphenyl)isoxazol-3-yl]methanol
CAS Number
640291-93-6
MDL Number
MFCD06199339
PubChem SID
161001227
PubChem CID
23006256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23006256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.723747  H Acceptors
H Donor LogD (pH = 5.5) 1.7325609 
LogD (pH = 7.4) 1.732561  Log P 1.7325612 
Molar Refractivity 53.8486 cm3 Polarizability 21.489431 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.111 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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