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878617-56-2 molecular structure
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1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine

ChemBase ID: 18153
Molecular Formular: C8H14N4O
Molecular Mass: 182.22296
Monoisotopic Mass: 182.11676109
SMILES and InChIs

SMILES:
C1NCCN(C1)Cc1c(non1)C
Canonical SMILES:
Cc1nonc1CN1CCNCC1
InChI:
InChI=1S/C8H14N4O/c1-7-8(11-13-10-7)6-12-4-2-9-3-5-12/h9H,2-6H2,1H3
InChIKey:
IADZORFSCHBHIT-UHFFFAOYSA-N

Cite this record

CBID:18153 http://www.chembase.cn/molecule-18153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine
IUPAC Traditional name
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine
Synonyms
1-(4-Methyl-furazan-3-ylmethyl)-piperazine
3-methyl-4-(piperazin-1-ylmethyl)-1,2,5-oxadiazole
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazine
CAS Number
878617-56-2
MDL Number
MFCD01346601
PubChem SID
160981460
PubChem CID
6483748

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.9368181  LogD (pH = 7.4) -2.623943 
Log P -0.81959844  Molar Refractivity 49.796 cm3
Polarizability 18.759209 Å3 Polar Surface Area 54.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.116 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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