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862415-66-5 molecular structure
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2,5-dioxopyrrolidin-1-yl (1,2,3-13C3)propanoate

ChemBase ID: 135784
Molecular Formular: C7H9NO4
Molecular Mass: 174.12862451
Monoisotopic Mass: 174.06322229
SMILES and InChIs

SMILES:
[13CH3][13CH2][13C](=O)ON1C(=O)CCC1=O
Canonical SMILES:
[13CH3][13CH2][13C](=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C7H9NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2-4H2,1H3/i1+1,2+1,7+1
InChIKey:
AASBXERNXVFUEJ-BTCZPRMESA-N

Cite this record

CBID:135784 http://www.chembase.cn/molecule-135784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (1,2,3-13C3)propanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (1,2,3-13C3)propanoate
Synonyms
N-Propionyl-13C3-oxysuccinimide
N-丙酰基-13C3-氧琥珀酰亚胺
CAS Number
862415-66-5
MDL Number
MFCD08702910
PubChem SID
162230056
PubChem CID
71309421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
633607 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.709171  H Acceptors
H Donor LogD (pH = 5.5) -0.15322448 
LogD (pH = 7.4) -0.15322448  Log P -0.15322448 
Molar Refractivity 37.8244 cm3 Polarizability 15.119162 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 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
36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 174.11 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C3C4H9NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633607 external link
Packaging
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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