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1227465-69-1 molecular structure
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2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride

ChemBase ID: 55858
Molecular Formular: C6H12ClN3O2
Molecular Mass: 193.63138
Monoisotopic Mass: 193.06180432
SMILES and InChIs

SMILES:
COCc1nc(on1)CCN.Cl
Canonical SMILES:
COCc1noc(n1)CCN.Cl
InChI:
InChI=1S/C6H11N3O2.ClH/c1-10-4-5-8-6(2-3-7)11-9-5;/h2-4,7H2,1H3;1H
InChIKey:
LTYAJZZSSYHXKK-UHFFFAOYSA-N

Cite this record

CBID:55858 http://www.chembase.cn/molecule-55858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride
IUPAC Traditional name
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine hydrochloride
Synonyms
{2-[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]-ethyl}amine hydrochloride
CAS Number
1227465-69-1
MDL Number
MFCD19103493
PubChem SID
162060621
PubChem CID
53433689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53433689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.5157087  LogD (pH = 7.4) -2.1899583 
Log P -0.43464297  Molar Refractivity 40.2517 cm3
Polarizability 15.020669 Å3 Polar Surface Area 74.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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