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147216-21-5 molecular structure
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2-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

ChemBase ID: 64294
Molecular Formular: C5H9N3O
Molecular Mass: 127.14446
Monoisotopic Mass: 127.07456192
SMILES and InChIs

SMILES:
o1nc(nc1CCN)C
Canonical SMILES:
Cc1nc(on1)CCN
InChI:
InChI=1S/C5H9N3O/c1-4-7-5(2-3-6)9-8-4/h2-3,6H2,1H3
InChIKey:
VRWWVRDLCMPKME-UHFFFAOYSA-N

Cite this record

CBID:64294 http://www.chembase.cn/molecule-64294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
IUPAC Traditional name
2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
Synonyms
2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amine hydrochloride
CAS Number
147216-21-5
MDL Number
MFCD12026513
MFCD09971810
PubChem SID
162030033
PubChem CID
10701847

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2912035  LogD (pH = 7.4) -1.9790602 
Log P -0.20507315  Molar Refractivity 33.7983 cm3
Polarizability 12.378573 Å3 Polar Surface Area 64.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.546 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
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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