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1291487-19-8 molecular structure
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tert-butyl 4-[2-(4-bromophenyl)-2-oxoethyl]piperazine-1-carboxylate

ChemBase ID: 290258
Molecular Formular: C17H23BrN2O3
Molecular Mass: 383.28012
Monoisotopic Mass: 382.08920461
SMILES and InChIs

SMILES:
O=C(N1CCN(CC(=O)c2ccc(Br)cc2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(c1ccc(cc1)Br)CN1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)12-15(21)13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey:
ARWWJZJCXZYSSE-UHFFFAOYSA-N

Cite this record

CBID:290258 http://www.chembase.cn/molecule-290258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[2-(4-bromophenyl)-2-oxoethyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[2-(4-bromophenyl)-2-oxoethyl]piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(2-(4-bromophenyl)-2-oxoethyl)piperazine-1-carboxylate
CAS Number
1291487-19-8
PubChem SID
180675789
PubChem CID
54759043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228737 Please log in.
Data Source Data ID
PubChem 54759043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.986374  H Acceptors
H Donor LogD (pH = 5.5) 2.8910568 
LogD (pH = 7.4) 2.9377797  Log P 2.938409 
Molar Refractivity 93.2631 cm3 Polarizability 36.128014 Å3
Polar Surface Area 49.85 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

INTERNET

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