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885273-68-7 molecular structure
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[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol

ChemBase ID: 810894
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
C(O)c1onc(c1)c1ccc(cc1)CC
Canonical SMILES:
CCc1ccc(cc1)c1noc(c1)CO
InChI:
InChI=1S/C12H13NO2/c1-2-9-3-5-10(6-4-9)12-7-11(8-14)15-13-12/h3-7,14H,2,8H2,1H3
InChIKey:
ATKDQLVYVLVRAL-UHFFFAOYSA-N

Cite this record

CBID:810894 http://www.chembase.cn/molecule-810894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol
IUPAC Traditional name
[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methanol
Synonyms
[3-(4-ETHYL-PHENYL)-ISOXAZOL-5-YL]-METHANOL
CAS Number
885273-68-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29872 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29872 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.311834  H Acceptors
H Donor LogD (pH = 5.5) 2.481508 
LogD (pH = 7.4) 2.4815078  Log P 2.4815083 
Molar Refractivity 58.5998 cm3 Polarizability 23.33013 Å3
Polar Surface Area 46.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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