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148716-35-2 molecular structure
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1-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-one

ChemBase ID: 61473
Molecular Formular: C8H17N3O
Molecular Mass: 171.24008
Monoisotopic Mass: 171.13716218
SMILES and InChIs

SMILES:
N1(CCN(CC1)CCN)C(=O)C
Canonical SMILES:
NCCN1CCN(CC1)C(=O)C
InChI:
InChI=1S/C8H17N3O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7,9H2,1H3
InChIKey:
IEXLKUJTTDIYQW-UHFFFAOYSA-N

Cite this record

CBID:61473 http://www.chembase.cn/molecule-61473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-aminoethyl)piperazin-1-yl]ethan-1-one
IUPAC Traditional name
1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
Synonyms
2-(4-Acetylpiperazin-1-yl)ethanamine
[2-(4-acetylpiperazin-1-yl)ethyl]amine
CAS Number
148716-35-2
MDL Number
MFCD08275715
PubChem SID
162027214
PubChem CID
16785703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16785703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.641501  LogD (pH = 7.4) -3.4761634 
Log P -1.5328004  Molar Refractivity 48.2592 cm3
Polarizability 18.999018 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-1.651 expand Show data source
Hydrophobicity(logP)
-0.83 expand Show data source
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
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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