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1046079-35-9 molecular structure
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5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

ChemBase ID: 292060
Molecular Formular: C7H12ClN3O2
Molecular Mass: 205.64208
Monoisotopic Mass: 205.06180432
SMILES and InChIs

SMILES:
O=c1oc(C2CCNCC2)n[nH]1.Cl
Canonical SMILES:
O=c1[nH]nc(o1)C1CCNCC1.Cl
InChI:
InChI=1S/C7H11N3O2.ClH/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;/h5,8H,1-4H2,(H,10,11);1H
InChIKey:
XIYYNNHQVKXBLL-UHFFFAOYSA-N

Cite this record

CBID:292060 http://www.chembase.cn/molecule-292060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride
IUPAC Traditional name
5-(piperidin-4-yl)-3H-1,3,4-oxadiazol-2-one hydrochloride
Synonyms
5-(Piperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride
CAS Number
1046079-35-9
MDL Number
MFCD11109594
PubChem SID
180677591
PubChem CID
24950191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24950191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5959344  H Acceptors
H Donor LogD (pH = 5.5) -2.9803557 
LogD (pH = 7.4) -1.5384922  Log P -1.1299578 
Molar Refractivity 41.6474 cm3 Polarizability 16.38912 Å3
Polar Surface Area 62.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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