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119223-01-7 molecular structure
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5-(chloromethyl)-3-cyclopropyl-1,2,4-oxadiazole

ChemBase ID: 254512
Molecular Formular: C6H7ClN2O
Molecular Mass: 158.58558
Monoisotopic Mass: 158.02469053
SMILES and InChIs

SMILES:
n1c(noc1CCl)C1CC1
Canonical SMILES:
ClCc1onc(n1)C1CC1
InChI:
InChI=1S/C6H7ClN2O/c7-3-5-8-6(9-10-5)4-1-2-4/h4H,1-3H2
InChIKey:
YWRZTXKBYCOPMY-UHFFFAOYSA-N

Cite this record

CBID:254512 http://www.chembase.cn/molecule-254512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-cyclopropyl-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-cyclopropyl-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-cyclopropyl-1,2,4-oxadiazole
CAS Number
119223-01-7
MDL Number
MFCD09816101
PubChem SID
164310422
PubChem CID
15924311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15924311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8060174  LogD (pH = 7.4) 1.8060174 
Log P 1.8060174  Molar Refractivity 37.8916 cm3
Polarizability 13.951402 Å3 Polar Surface Area 38.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.769 expand Show data source
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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