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MFCD03872255 molecular structure
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4-(2-azidoethyl)-3,5-dimethyl-1,2-oxazole

ChemBase ID: 91388
Molecular Formular: C7H10N4O
Molecular Mass: 166.1805
Monoisotopic Mass: 166.08546096
SMILES and InChIs

SMILES:
n1c(c(c(o1)C)CCN=[N+]=[N-])C
Canonical SMILES:
[N-]=[N+]=NCCc1c(C)noc1C
InChI:
InChI=1S/C7H10N4O/c1-5-7(3-4-9-11-8)6(2)12-10-5/h3-4H2,1-2H3
InChIKey:
WSDSSKQURSMOHF-UHFFFAOYSA-N

Cite this record

CBID:91388 http://www.chembase.cn/molecule-91388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-azidoethyl)-3,5-dimethyl-1,2-oxazole
IUPAC Traditional name
4-(2-azidoethyl)-3,5-dimethyl-1,2-oxazole
Synonyms
4-(2-Azidoethyl)-3,5-dimethylisoxazole
MDL Number
MFCD03872255
PubChem SID
162078087
PubChem CID
4589531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7063 external link Add to cart Please log in.
Data Source Data ID
PubChem 4589531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6975584  H Acceptors
H Donor LogD (pH = 5.5) 0.9136506 
LogD (pH = 7.4) 0.89658993  Log P 1.0103786 
Molar Refractivity 45.1046 cm3 Polarizability 15.778187 Å3
Polar Surface Area 55.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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