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1185303-98-3 molecular structure
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5-(azetidin-3-yl)-3-methyl-1,2,4-oxadiazole hydrochloride

ChemBase ID: 38266
Molecular Formular: C6H10ClN3O
Molecular Mass: 175.6161
Monoisotopic Mass: 175.05123964
SMILES and InChIs

SMILES:
n1c(onc1C)C1CNC1.Cl
Canonical SMILES:
Cc1noc(n1)C1CNC1.Cl
InChI:
InChI=1S/C6H9N3O.ClH/c1-4-8-6(10-9-4)5-2-7-3-5;/h5,7H,2-3H2,1H3;1H
InChIKey:
XSXSNQPOWQLACE-UHFFFAOYSA-N

Cite this record

CBID:38266 http://www.chembase.cn/molecule-38266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(azetidin-3-yl)-3-methyl-1,2,4-oxadiazole hydrochloride
IUPAC Traditional name
5-(azetidin-3-yl)-3-methyl-1,2,4-oxadiazole hydrochloride
Synonyms
5-Azetidin-3-yl-3-methyl-[1,2,4]oxadiazole hydrochloride
CAS Number
1185303-98-3
MDL Number
MFCD12028534
PubChem SID
161001573
PubChem CID
46737146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46737146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.196794  LogD (pH = 7.4) -1.7434971 
Log P -0.018729914  Molar Refractivity 36.6608 cm3
Polarizability 13.494288 Å3 Polar Surface Area 50.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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