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27579-35-7 molecular structure
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1,3-bis(pyrrolidin-1-yl)propane-1,3-dione

ChemBase ID: 229198
Molecular Formular: C11H18N2O2
Molecular Mass: 210.27282
Monoisotopic Mass: 210.13682783
SMILES and InChIs

SMILES:
C(=O)(CC(=O)N1CCCC1)N1CCCC1
Canonical SMILES:
O=C(N1CCCC1)CC(=O)N1CCCC1
InChI:
InChI=1S/C11H18N2O2/c14-10(12-5-1-2-6-12)9-11(15)13-7-3-4-8-13/h1-9H2
InChIKey:
RRAQUGBKFRBAOC-UHFFFAOYSA-N

Cite this record

CBID:229198 http://www.chembase.cn/molecule-229198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(pyrrolidin-1-yl)propane-1,3-dione
IUPAC Traditional name
1,3-bis(pyrrolidin-1-yl)propane-1,3-dione
Synonyms
1,3-Di-pyrrolidin-1-yl-propane-1,3-dione
CAS Number
27579-35-7
MDL Number
MFCD00118879
PubChem SID
164285108
PubChem CID
727848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01465 external link Add to cart Please log in.
Data Source Data ID
PubChem 727848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.606274  H Acceptors
H Donor LogD (pH = 5.5) -0.23870334 
LogD (pH = 7.4) -0.238706  Log P -0.2387033 
Molar Refractivity 57.301 cm3 Polarizability 21.975462 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.075 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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