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15264-63-8 molecular structure
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5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol

ChemBase ID: 57733
Molecular Formular: C7H5N3OS
Molecular Mass: 179.1991
Monoisotopic Mass: 179.0153328
SMILES and InChIs

SMILES:
o1c(nnc1S)c1ccncc1
Canonical SMILES:
Sc1nnc(o1)c1ccncc1
InChI:
InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-1-3-8-4-2-5/h1-4H,(H,10,12)
InChIKey:
TXCXZVFDWQYTIC-UHFFFAOYSA-N

Cite this record

CBID:57733 http://www.chembase.cn/molecule-57733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol
Synonyms
5-(4-Pyridyl)-1,3,4-oxadiazole-2-thiol
5-Pyridin-4-yl-[1,3,4]oxadiazole-2-thiol
5-Pyridin-4-yl-1,3,4-oxadiazole-2-thiol
5-(pyridin-4-yl)-1,3,4-oxadiazole-2-thiol
5-(4-吡啶基)-1,3,4-噁二唑-2-硫醇
5-(4-吡啶基)-1,3,4-氧杂二唑-2-硫醇
CAS Number
15264-63-8
MDL Number
MFCD00215200
PubChem SID
24867461
162062496
PubChem CID
774383

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.790489  H Acceptors
H Donor LogD (pH = 5.5) 0.5179853 
LogD (pH = 7.4) -0.10407907  Log P 0.53924054 
Molar Refractivity 57.4114 cm3 Polarizability 17.917366 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
262-264°C expand Show data source
270-275 °C(lit.) expand Show data source
Partition Coefficient
2.153 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5N3OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 438561 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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