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32807-36-6 molecular structure
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(1-15N)pyrrolidine-2,5-dione

ChemBase ID: 147203
Molecular Formular: C4H5NO2
Molecular Mass: 100.0814089
Monoisotopic Mass: 100.0290633
SMILES and InChIs

SMILES:
C1CC(=O)[15NH]C1=O
Canonical SMILES:
O=C1CCC(=O)[15NH]1
InChI:
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/i5+1
InChIKey:
KZNICNPSHKQLFF-HOSYLAQJSA-N

Cite this record

CBID:147203 http://www.chembase.cn/molecule-147203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-15N)pyrrolidine-2,5-dione
IUPAC Traditional name
(1-15N)pyrrolidine-2,5-dione
Synonyms
Succinimide-15N
琥珀酰亚胺-15N
CAS Number
32807-36-6
MDL Number
MFCD00084242
PubChem SID
24872605
162241394
PubChem CID
16213481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
490830 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.896564  H Acceptors
H Donor LogD (pH = 5.5) -0.9934888 
LogD (pH = 7.4) -0.9948378  Log P -0.99347156 
Molar Refractivity 22.2814 cm3 Polarizability 8.751042 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
123-125 °C(lit.) expand Show data source
Boiling Point
285-290 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 100.08 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C4H515NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490830 external link
Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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