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803603-49-8 molecular structure
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[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine

ChemBase ID: 53226
Molecular Formular: C8H8N4O
Molecular Mass: 176.17532
Monoisotopic Mass: 176.0698109
SMILES and InChIs

SMILES:
c1nccc(c1)c1oc(nn1)CN
Canonical SMILES:
NCc1nnc(o1)c1ccncc1
InChI:
InChI=1S/C8H8N4O/c9-5-7-11-12-8(13-7)6-1-3-10-4-2-6/h1-4H,5,9H2
InChIKey:
ZYRQEBXPMGBZIB-UHFFFAOYSA-N

Cite this record

CBID:53226 http://www.chembase.cn/molecule-53226.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-oxadiazol-2-yl]methanamine
IUPAC Traditional name
[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
Synonyms
(5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl)methanamine
CAS Number
803603-49-8
MDL Number
MFCD09883715
PubChem SID
162057989
PubChem CID
24254442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058001 external link Add to cart Please log in.
Data Source Data ID
PubChem 24254442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7131784  LogD (pH = 7.4) -1.2452556 
Log P -1.0392817  Molar Refractivity 57.7287 cm3
Polarizability 18.19516 Å3 Polar Surface Area 77.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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