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16154-70-4 molecular structure
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ethyl 4-(4-aminophenyl)piperazine-1-carboxylate

ChemBase ID: 40659
Molecular Formular: C13H19N3O2
Molecular Mass: 249.30886
Monoisotopic Mass: 249.14772686
SMILES and InChIs

SMILES:
N1(C(=O)OCC)CCN(c2ccc(N)cc2)CC1
Canonical SMILES:
CCOC(=O)N1CCN(CC1)c1ccc(cc1)N
InChI:
InChI=1S/C13H19N3O2/c1-2-18-13(17)16-9-7-15(8-10-16)12-5-3-11(14)4-6-12/h3-6H,2,7-10,14H2,1H3
InChIKey:
YMOGSBUAJSYWPC-UHFFFAOYSA-N

Cite this record

CBID:40659 http://www.chembase.cn/molecule-40659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-aminophenyl)piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-(4-aminophenyl)piperazine-1-carboxylate
Synonyms
Ethyl 4-(4-aminophenyl)tetrahydro-1(2H)-pyrazinecarboxylate
CAS Number
16154-70-4
MDL Number
MFCD11848963
PubChem SID
162045422
PubChem CID
40147975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40147975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8068608  LogD (pH = 7.4) 1.2908791 
Log P 1.3024768  Molar Refractivity 71.8805 cm3
Polarizability 26.67805 Å3 Polar Surface Area 58.8 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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