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655225-02-8 molecular structure
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tert-butyl 4-(2-bromopropyl)piperazine-1-carboxylate

ChemBase ID: 810547
Molecular Formular: C12H23BrN2O2
Molecular Mass: 307.22722
Monoisotopic Mass: 306.09428999
SMILES and InChIs

SMILES:
C1CN(CCN1C(=O)OC(C)(C)C)CC(C)Br
Canonical SMILES:
CC(CN1CCN(CC1)C(=O)OC(C)(C)C)Br
InChI:
InChI=1S/C12H23BrN2O2/c1-10(13)9-14-5-7-15(8-6-14)11(16)17-12(2,3)4/h10H,5-9H2,1-4H3
InChIKey:
PHGYKWDQXCLUSF-UHFFFAOYSA-N

Cite this record

CBID:810547 http://www.chembase.cn/molecule-810547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2-bromopropyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2-bromopropyl)piperazine-1-carboxylate
Synonyms
4-(2-BROMOPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
CAS Number
655225-02-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29230 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29230 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6001766  LogD (pH = 7.4) 2.1877937 
Log P 2.2039943  Molar Refractivity 72.4842 cm3
Polarizability 28.264969 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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