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1196154-14-9 molecular structure
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1-(dimethyl-1,3-oxazol-5-yl)propan-2-one

ChemBase ID: 806454
Molecular Formular: C8H11NO2
Molecular Mass: 153.17844
Monoisotopic Mass: 153.0789786
SMILES and InChIs

SMILES:
C(C(=O)C)c1oc(nc1C)C
Canonical SMILES:
CC(=O)Cc1oc(nc1C)C
InChI:
InChI=1S/C8H11NO2/c1-5(10)4-8-6(2)9-7(3)11-8/h4H2,1-3H3
InChIKey:
PKMSYRKAQVGLRH-UHFFFAOYSA-N

Cite this record

CBID:806454 http://www.chembase.cn/molecule-806454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dimethyl-1,3-oxazol-5-yl)propan-2-one
IUPAC Traditional name
1-(dimethyl-1,3-oxazol-5-yl)propan-2-one
Synonyms
1-(2,4-DIMETHYLOXAZOL-5-YL)PROPAN-2-ONE
CAS Number
1196154-14-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24110 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O24110 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.343623  H Acceptors
H Donor LogD (pH = 5.5) 0.05693315 
LogD (pH = 7.4) 0.05694192  Log P 0.056947038 
Molar Refractivity 40.5358 cm3 Polarizability 15.461613 Å3
Polar Surface Area 43.1 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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