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55086-61-8 molecular structure
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1-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

ChemBase ID: 288900
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
CC(=O)c1cc(C)no1
Canonical SMILES:
Cc1noc(c1)C(=O)C
InChI:
InChI=1S/C6H7NO2/c1-4-3-6(5(2)8)9-7-4/h3H,1-2H3
InChIKey:
MOBMLOWIGFJSCP-UHFFFAOYSA-N

Cite this record

CBID:288900 http://www.chembase.cn/molecule-288900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
IUPAC Traditional name
1-(3-methyl-1,2-oxazol-5-yl)ethanone
Synonyms
1-(3-Methylisoxazol-5-yl)ethanone
CAS Number
55086-61-8
PubChem SID
180674431
PubChem CID
13001394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD21404 Please log in.
Data Source Data ID
PubChem 13001394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.584267  H Acceptors
H Donor LogD (pH = 5.5) -0.053190984 
LogD (pH = 7.4) -0.05319027  Log P -0.053189974 
Molar Refractivity 32.3718 cm3 Polarizability 11.875206 Å3
Polar Surface Area 43.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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