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159873-06-0 molecular structure
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tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate

ChemBase ID: 61596
Molecular Formular: C12H22N2O3
Molecular Mass: 242.31468
Monoisotopic Mass: 242.16304257
SMILES and InChIs

SMILES:
C(=O)(N1CCN(CC2OC2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)CC1OC1)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O3/c1-12(2,3)17-11(15)14-6-4-13(5-7-14)8-10-9-16-10/h10H,4-9H2,1-3H3
InChIKey:
XDRGUPXMFDJOFK-UHFFFAOYSA-N

Cite this record

CBID:61596 http://www.chembase.cn/molecule-61596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(oxiran-2-ylmethyl)piperazine-1-carboxylate
CAS Number
159873-06-0
MDL Number
MFCD04973491
PubChem SID
162027337
PubChem CID
15491146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15491146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.14181317  LogD (pH = 7.4) 0.7402958 
Log P 0.77870077  Molar Refractivity 64.4833 cm3
Polarizability 25.52177 Å3 Polar Surface Area 45.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
1.663 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
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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