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MFCD13857386 molecular structure
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1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

ChemBase ID: 50894
Molecular Formular: C5H10ClN3O
Molecular Mass: 163.6054
Monoisotopic Mass: 163.05123964
SMILES and InChIs

SMILES:
n1c(onc1C)C(N)C.Cl
Canonical SMILES:
Cc1noc(n1)C(N)C.Cl
InChI:
InChI=1S/C5H9N3O.ClH/c1-3(6)5-7-4(2)8-9-5;/h3H,6H2,1-2H3;1H
InChIKey:
VLOVDCIPZJBYDP-UHFFFAOYSA-N

Cite this record

CBID:50894 http://www.chembase.cn/molecule-50894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
IUPAC Traditional name
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
Synonyms
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
1-(3-Methyl-[1,2,4]oxadiazol-5-yl)-ethylamine hydrochloride
MDL Number
MFCD13857386
PubChem SID
162055657
PubChem CID
47002538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 47002538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7126082  LogD (pH = 7.4) -0.14966737 
Log P 0.12864229  Molar Refractivity 33.5928 cm3
Polarizability 12.451118 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)
Melting Point
154 - 156°C expand Show data source
Hydrophobicity(logP)
-0.976 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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