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130636-61-2 molecular structure
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tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate

ChemBase ID: 66484
Molecular Formular: C16H23N3O4
Molecular Mass: 321.37152
Monoisotopic Mass: 321.16885623
SMILES and InChIs

SMILES:
N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
InChI:
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)19(21)22/h4-7H,8-12H2,1-3H3
InChIKey:
XWWBHMXIEAVTGS-UHFFFAOYSA-N

Cite this record

CBID:66484 http://www.chembase.cn/molecule-66484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
Synonyms
1-Boc-4-(4-Nitrobenzyl)piperazine
CAS Number
130636-61-2
MDL Number
MFCD03407491
PubChem SID
162032222
PubChem CID
23506946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23506946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9759836  LogD (pH = 7.4) 2.5845864 
Log P 2.6018915  Molar Refractivity 86.6717 cm3
Polarizability 33.328102 Å3 Polar Surface Area 75.92 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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