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655225-01-7 molecular structure
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tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate

ChemBase ID: 294616
Molecular Formular: C11H21BrN2O2
Molecular Mass: 293.20064
Monoisotopic Mass: 292.07863992
SMILES and InChIs

SMILES:
BrCCN1CCN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
BrCCN1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H21BrN2O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9H2,1-3H3
InChIKey:
IWSFZKCIZFXAFT-UHFFFAOYSA-N

Cite this record

CBID:294616 http://www.chembase.cn/molecule-294616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-bromoethyl)piperazine-1-carboxylate
Synonyms
1-Boc-4-(2-Bromoethyl)piperazine
4-(2-BROMOETHYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
CAS Number
655225-01-7
PubChem SID
180680147
PubChem CID
15946441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15946441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3867311  LogD (pH = 7.4) 1.7792056 
Log P 1.7874193  Molar Refractivity 68.0654 cm3
Polarizability 26.446842 Å3 Polar Surface Area 32.78 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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