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140447-78-5 molecular structure
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tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate

ChemBase ID: 16892
Molecular Formular: C11H23N3O2
Molecular Mass: 229.31922
Monoisotopic Mass: 229.17902699
SMILES and InChIs

SMILES:
N1(CCNC(=O)OC(C)(C)C)CCNCC1
Canonical SMILES:
O=C(OC(C)(C)C)NCCN1CCNCC1
InChI:
InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)
InChIKey:
VPOIPCJBJNWHSJ-UHFFFAOYSA-N

Cite this record

CBID:16892 http://www.chembase.cn/molecule-16892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate
Synonyms
1-(2-N-Boc-Aminoethyl)piperazine
(2-Piperazin-1-yl-ethyl)-carbamic acid tert-butyl ester
CAS Number
140447-78-5
MDL Number
MFCD02683050
PubChem SID
160980199
PubChem CID
1514401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1514401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.417283  H Acceptors
H Donor LogD (pH = 5.5) -2.7813609 
LogD (pH = 7.4) -1.4644253  Log P 0.34935468 
Molar Refractivity 63.5663 cm3 Polarizability 25.220654 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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