Home > Compound List > Compound details
769944-39-0 molecular structure
click picture or here to close

tert-butyl 2-(4-chlorophenyl)piperazine-1-carboxylate

ChemBase ID: 66523
Molecular Formular: C15H21ClN2O2
Molecular Mass: 296.79244
Monoisotopic Mass: 296.1291556
SMILES and InChIs

SMILES:
N1(C(CNCC1)c1ccc(cc1)Cl)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCNCC1c1ccc(cc1)Cl)OC(C)(C)C
InChI:
InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-10-13(18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3
InChIKey:
BYPYEMNCKKTEFT-UHFFFAOYSA-N

Cite this record

CBID:66523 http://www.chembase.cn/molecule-66523.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-(4-chlorophenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-(4-chlorophenyl)piperazine-1-carboxylate
Synonyms
1-Boc-2-(4-Chlorophenyl)piperazine
CAS Number
769944-39-0
MDL Number
MFCD08275679
PubChem SID
162032261
PubChem CID
44558599

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0203946  LogD (pH = 7.4) 2.622307 
Log P 2.942671  Molar Refractivity 79.5315 cm3
Polarizability 31.466982 Å3 Polar Surface Area 41.57 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle