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5711-73-9 molecular structure
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5-(pyridin-3-yl)-1,3,4-oxadiazol-2-amine

ChemBase ID: 117834
Molecular Formular: C7H6N4O
Molecular Mass: 162.14874
Monoisotopic Mass: 162.05416083
SMILES and InChIs

SMILES:
o1c(nnc1N)c1cnccc1
Canonical SMILES:
Nc1nnc(o1)c1cccnc1
InChI:
InChI=1S/C7H6N4O/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
InChIKey:
JMAJFOJPCCULLE-UHFFFAOYSA-N

Cite this record

CBID:117834 http://www.chembase.cn/molecule-117834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-3-yl)-1,3,4-oxadiazol-2-amine
IUPAC Traditional name
5-(pyridin-3-yl)-1,3,4-oxadiazol-2-amine
Synonyms
5-(pyridin-3-yl)-1,3,4-oxadiazol-2-amine
5-pyridin-3-yl-1,3,4-oxadiazol-2-amine
CAS Number
5711-73-9
MDL Number
MFCD00755398
PubChem SID
162089642
PubChem CID
21940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.706672  H Acceptors
H Donor LogD (pH = 5.5) -0.38799146 
LogD (pH = 7.4) -0.38295925  Log P -0.38289258 
Molar Refractivity 54.102 cm3 Polarizability 15.9825115 Å3
Polar Surface Area 77.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.991 expand Show data source
Hydrophobicity(logP)
-0.927 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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