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7592-99-6 molecular structure
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1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione

ChemBase ID: 162317
Molecular Formular: C20H22N2O4
Molecular Mass: 354.39968
Monoisotopic Mass: 354.15795719
SMILES and InChIs

SMILES:
C1N(C(=O)CN(C1=O)C(CO)c1ccccc1)C(CO)c1ccccc1
Canonical SMILES:
OCC(N1CC(=O)N(CC1=O)C(c1ccccc1)CO)c1ccccc1
InChI:
InChI=1S/C20H22N2O4/c23-13-17(15-7-3-1-4-8-15)21-11-20(26)22(12-19(21)25)18(14-24)16-9-5-2-6-10-16/h1-10,17-18,23-24H,11-14H2
InChIKey:
QBDNINOGEAFNCR-UHFFFAOYSA-N

Cite this record

CBID:162317 http://www.chembase.cn/molecule-162317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
IUPAC Traditional name
1,4-bis(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
Synonyms
1,4-Bis-(2-hydroxy-1-phenylethyl)piperazine-2,5-dione
CAS Number
7592-99-6
PubChem SID
162256452
PubChem CID
45038372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B447275 external link Add to cart
PubChem 45038372 external link
Data Source Data ID Price
TRC
B447275 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.700292  H Acceptors
H Donor LogD (pH = 5.5) 0.425062 
LogD (pH = 7.4) 0.42506197  Log P 0.425062 
Molar Refractivity 96.5506 cm3 Polarizability 37.58488 Å3
Polar Surface Area 81.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Colourless Low Melting Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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