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90002-06-5 molecular structure
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2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine

ChemBase ID: 53963
Molecular Formular: C8H6ClN3O
Molecular Mass: 195.60574
Monoisotopic Mass: 195.01993951
SMILES and InChIs

SMILES:
c1(c2ncccc2)noc(n1)CCl
Canonical SMILES:
ClCc1onc(n1)c1ccccn1
InChI:
InChI=1S/C8H6ClN3O/c9-5-7-11-8(12-13-7)6-3-1-2-4-10-6/h1-4H,5H2
InChIKey:
JMMBCYRZDCWVIB-UHFFFAOYSA-N

Cite this record

CBID:53963 http://www.chembase.cn/molecule-53963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
IUPAC Traditional name
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
Synonyms
2-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-pyridine
2-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyridine
CAS Number
90002-06-5
MDL Number
MFCD08729256
PubChem SID
162058726
PubChem CID
15133766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15133766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0875058  LogD (pH = 7.4) 2.0875058 
Log P 2.0875058  Molar Refractivity 58.7502 cm3
Polarizability 18.542095 Å3 Polar Surface Area 51.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 104°C expand Show data source
Hydrophobicity(logP)
0.961 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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