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50975-79-6 molecular structure
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3,6-bis(2-hydroxyethyl)piperazine-2,5-dione

ChemBase ID: 75077
Molecular Formular: C8H14N2O4
Molecular Mass: 202.20776
Monoisotopic Mass: 202.09535694
SMILES and InChIs

SMILES:
N1C(C(=O)NC(C1=O)CCO)CCO
Canonical SMILES:
OCCC1NC(=O)C(NC1=O)CCO
InChI:
InChI=1S/C8H14N2O4/c11-3-1-5-7(13)10-6(2-4-12)8(14)9-5/h5-6,11-12H,1-4H2,(H,9,14)(H,10,13)
InChIKey:
YCISBBFTTVKSNK-UHFFFAOYSA-N

Cite this record

CBID:75077 http://www.chembase.cn/molecule-75077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
IUPAC Traditional name
3,6-bis(2-hydroxyethyl)piperazine-2,5-dione
Synonyms
3,6-bis-(2-Hydroxyethyl)-2,5-diketopiperazine (racemic mixture)
CAS Number
50975-79-6
MDL Number
MFCD00278410
PubChem SID
162039995
PubChem CID
239961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR10879 external link Add to cart Please log in.
Data Source Data ID
PubChem 239961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.726307  H Acceptors
H Donor LogD (pH = 5.5) -3.0469408 
LogD (pH = 7.4) -3.0471199  Log P -3.0469384 
Molar Refractivity 47.413 cm3 Polarizability 18.563797 Å3
Polar Surface Area 98.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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