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959240-62-1 molecular structure
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2-chloro-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

ChemBase ID: 33505
Molecular Formular: C8H6ClN3O
Molecular Mass: 195.60574
Monoisotopic Mass: 195.01993951
SMILES and InChIs

SMILES:
n1c(onc1C)c1cnc(cc1)Cl
Canonical SMILES:
Clc1ccc(cn1)c1onc(n1)C
InChI:
InChI=1S/C8H6ClN3O/c1-5-11-8(13-12-5)6-2-3-7(9)10-4-6/h2-4H,1H3
InChIKey:
ZEDUANSVWZDGHK-UHFFFAOYSA-N

Cite this record

CBID:33505 http://www.chembase.cn/molecule-33505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
IUPAC Traditional name
2-chloro-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
Synonyms
2-Chloro-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
CAS Number
959240-62-1
MDL Number
MFCD09864545
PubChem SID
160996812
PubChem CID
25219247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9807992  LogD (pH = 7.4) 1.9808 
Log P 1.9808  Molar Refractivity 60.1093 cm3
Polarizability 18.570295 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)
Hydrophobicity(logP)
1.208 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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