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401514-72-5 molecular structure
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2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate

ChemBase ID: 155891
Molecular Formular: C18H18N4O12
Molecular Mass: 482.35512
Monoisotopic Mass: 482.09212204
SMILES and InChIs

SMILES:
C1CC(=O)N(C1=O)OC(=O)CN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(ON1C(=O)CCC1=O)CN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C18H18N4O12/c23-10-1-2-11(24)20(10)32-16(29)7-19(8-17(30)33-21-12(25)3-4-13(21)26)9-18(31)34-22-14(27)5-6-15(22)28/h1-9H2
InChIKey:
CYIJYHIEQLQITN-UHFFFAOYSA-N

Cite this record

CBID:155891 http://www.chembase.cn/molecule-155891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 2-[bis({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl})amino]acetate
Synonyms
Tri(N-succinimidyl) nitrilotriacetate
Nitrilotriacetic acid tri(N-succinimidyl) ester
CAS Number
401514-72-5
MDL Number
MFCD02258953
PubChem SID
162250029
24867728
PubChem CID
4150925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44211 external link Add to cart Please log in.
Data Source Data ID
PubChem 4150925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.228277  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.267127 
LogD (pH = 7.4) -3.2671244  Log P -3.2671244 
Molar Refractivity 99.9033 cm3 Polarizability 40.094456 Å3
Polar Surface Area 194.28 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~169 °C (dec.) 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (N) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C18H18N4O12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 44211 external link
Application
Crosslinking agent for compounds carrying an amino group

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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