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1121-89-7 molecular structure
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piperidine-2,6-dione

ChemBase ID: 127583
Molecular Formular: C5H7NO2
Molecular Mass: 113.11458
Monoisotopic Mass: 113.04767847
SMILES and InChIs

SMILES:
O=C1NC(=O)CCC1
Canonical SMILES:
O=C1CCCC(=O)N1
InChI:
InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
InChIKey:
KNCYXPMJDCCGSJ-UHFFFAOYSA-N

Cite this record

CBID:127583 http://www.chembase.cn/molecule-127583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
piperidine-2,6-dione
IUPAC Traditional name
glutarimide
Synonyms
2,6-Piperidinedione
NSC 58190
Glutarimide
2,6-diketopiperidine
Glutarimide
Piperidine-2,6-dione
戊二酰亚胺
CAS Number
1121-89-7
EC Number
214-340-4
MDL Number
MFCD00006670
Beilstein Number
110052
PubChem SID
24850719
162221902
PubChem CID
70726
Chemspider ID
63891
Wikipedia Title
Glutarimide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.805804  H Acceptors
H Donor LogD (pH = 5.5) -0.5489031 
LogD (pH = 7.4) -0.54891974  Log P -0.54890287 
Molar Refractivity 26.8824 cm3 Polarizability 10.563849 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153-157°C expand Show data source
155-157 °C(lit.) expand Show data source
RTECS
MA4000000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C5H7NO2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 178098 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Application
Reactant for: Thionations1 Biocatalytic asymmetric synthesis of chiral amines from ketones applied to sitagliptin manufacture2 Synthesis of β-adrenoceptor ligands3 Enantioselective synthesis of securinega alkaloids4 Intramolecular amidocyclopropanation reactions5 Synthesis of alpha-fluoro-alpha amino amides6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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