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1046079-46-2 molecular structure
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5-(2-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

ChemBase ID: 799865
Molecular Formular: C4H8ClN3O2
Molecular Mass: 165.57822
Monoisotopic Mass: 165.03050419
SMILES and InChIs

SMILES:
Cl.o1c(=O)[nH]nc1CCN
Canonical SMILES:
NCCc1n[nH]c(=O)o1.Cl
InChI:
InChI=1S/C4H7N3O2.ClH/c5-2-1-3-6-7-4(8)9-3;/h1-2,5H2,(H,7,8);1H
InChIKey:
GREFLBWCPLTZLQ-UHFFFAOYSA-N

Cite this record

CBID:799865 http://www.chembase.cn/molecule-799865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride
IUPAC Traditional name
5-(2-aminoethyl)-3H-1,3,4-oxadiazol-2-one hydrochloride
Synonyms
5-(2-aminoethyl)-1,3,4-oxadiazol-2(3H)-one hydrochloride
CAS Number
1046079-46-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14912 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14912 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1359887  H Acceptors
H Donor LogD (pH = 5.5) -3.273994 
LogD (pH = 7.4) -1.9251224  Log P -1.7946208 
Molar Refractivity 29.2749 cm3 Polarizability 11.636719 Å3
Polar Surface Area 76.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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