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306935-20-6 molecular structure
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2-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methanesulfonyl}pyridine

ChemBase ID: 82375
Molecular Formular: C9H8ClN3O3S
Molecular Mass: 273.69612
Monoisotopic Mass: 272.99748981
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ncccc1)Cc1noc(n1)CCl
Canonical SMILES:
ClCc1onc(n1)CS(=O)(=O)c1ccccn1
InChI:
InChI=1S/C9H8ClN3O3S/c10-5-8-12-7(13-16-8)6-17(14,15)9-3-1-2-4-11-9/h1-4H,5-6H2
InChIKey:
MFEGTJBBLPXXDT-UHFFFAOYSA-N

Cite this record

CBID:82375 http://www.chembase.cn/molecule-82375.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]methanesulfonyl}pyridine
IUPAC Traditional name
2-{[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methanesulfonyl}pyridine
Synonyms
5-(chloromethyl)-3-[(2-pyridylsulphonyl)methyl]-1,2,4-oxadiazole
CAS Number
306935-20-6
MDL Number
MFCD00178176
PubChem SID
162069494
PubChem CID
2778449

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2778449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.013611  H Acceptors
H Donor LogD (pH = 5.5) 1.3662846 
LogD (pH = 7.4) 1.3662742  Log P 1.3662847 
Molar Refractivity 61.9025 cm3 Polarizability 24.002163 Å3
Polar Surface Area 85.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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