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1121596-44-8 molecular structure
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tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate

ChemBase ID: 290558
Molecular Formular: C15H20Br2N2O2
Molecular Mass: 420.1395
Monoisotopic Mass: 417.98915189
SMILES and InChIs

SMILES:
O=C(N1CCN(c2cc(Br)cc(Br)c2)CC1)OC(C)(C)C
Canonical SMILES:
Brc1cc(Br)cc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H20Br2N2O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7H2,1-3H3
InChIKey:
LUTCSDRKBGOXGM-UHFFFAOYSA-N

Cite this record

CBID:290558 http://www.chembase.cn/molecule-290558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(3,5-dibromophenyl)piperazine-1-carboxylate
CAS Number
1121596-44-8
PubChem SID
180676089
PubChem CID
53217074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229771 Please log in.
Data Source Data ID
PubChem 53217074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.366059  LogD (pH = 7.4) 4.36606 
Log P 4.36606  Molar Refractivity 91.4827 cm3
Polarizability 34.959476 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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