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859046-10-9 molecular structure
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1-(1,3-oxazol-4-yl)ethan-1-one

ChemBase ID: 801914
Molecular Formular: C5H5NO2
Molecular Mass: 111.0987
Monoisotopic Mass: 111.03202841
SMILES and InChIs

SMILES:
C(=O)(C)c1ncoc1
Canonical SMILES:
CC(=O)c1cocn1
InChI:
InChI=1S/C5H5NO2/c1-4(7)5-2-8-3-6-5/h2-3H,1H3
InChIKey:
NGZJBIGWTNAOPZ-UHFFFAOYSA-N

Cite this record

CBID:801914 http://www.chembase.cn/molecule-801914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-oxazol-4-yl)ethan-1-one
IUPAC Traditional name
1-(1,3-oxazol-4-yl)ethanone
Synonyms
1-(1,3-OXAZOL-4-YL)ETHANONE
CAS Number
859046-10-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18288 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18288 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.063348  H Acceptors
H Donor LogD (pH = 5.5) -0.141365 
LogD (pH = 7.4) -0.14136505  Log P -0.14136496 
Molar Refractivity 26.7982 cm3 Polarizability 10.125408 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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