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850375-37-0 molecular structure
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5-(chloromethyl)-3-(4-methylphenoxymethyl)-1,2,4-oxadiazole

ChemBase ID: 101980
Molecular Formular: C11H11ClN2O2
Molecular Mass: 238.67024
Monoisotopic Mass: 238.05090528
SMILES and InChIs

SMILES:
n1c(noc1CCl)COc1ccc(cc1)C
Canonical SMILES:
ClCc1onc(n1)COc1ccc(cc1)C
InChI:
InChI=1S/C11H11ClN2O2/c1-8-2-4-9(5-3-8)15-7-10-13-11(6-12)16-14-10/h2-5H,6-7H2,1H3
InChIKey:
JMIICLSRTGZOQN-UHFFFAOYSA-N

Cite this record

CBID:101980 http://www.chembase.cn/molecule-101980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-methylphenoxymethyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-methylphenoxymethyl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-[(4-methylphenoxy)methyl]-1,2,4-oxadiazole
CAS Number
850375-37-0
MDL Number
MFCD04974057
PubChem SID
162089205
PubChem CID
2799483

DATA SOURCES

DATA SOURCES

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Maybridge
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Data Source Data ID
PubChem 2799483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0787666  LogD (pH = 7.4) 3.0787666 
Log P 3.0787666  Molar Refractivity 61.4957 cm3
Polarizability 23.033323 Å3 Polar Surface Area 48.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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