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207683-26-9 molecular structure
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1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide

ChemBase ID: 152104
Molecular Formular: C13H20F6N3O3P
Molecular Mass: 411.2803802
Monoisotopic Mass: 411.11464747
SMILES and InChIs

SMILES:
C1CCN(C1)C(=[N+]1CCCC1)ON1C(=O)CCC1=O.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.O=C1CCC(=O)N1OC(=[N+]1CCCC1)N1CCCC1
InChI:
InChI=1S/C13H20N3O3.F6P/c17-11-5-6-12(18)16(11)19-13(14-7-1-2-8-14)15-9-3-4-10-15;1-7(2,3,4,5)6/h1-10H2;/q+1;-1
InChIKey:
TVWKVGNCIJUXMY-UHFFFAOYSA-N

Cite this record

CBID:152104 http://www.chembase.cn/molecule-152104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
1-{[(2,5-dioxopyrrolidin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ5-pyrrolidin-1-ylium hexafluorophosphate
Synonyms
HSPyU
N,N,N′,N′-Bis(tetramethylene)-O-(N-succinimidyl)uronium hexafluorophosphate
O-(N-Succinimidyl)-N,N,N′,N′-bis(tetramethylene)uronium hexafluorophosphate
Dipyrrolidino(N-succinimidyloxy)carbenium hexafluorophosphate
N,N,N′,N′-双(四亚甲基)-O-(N-琥珀酰亚胺)六氟磷酸脲
O-(N-琥珀酰亚胺)-N,N,N′,N′-二吡咯基脲六氟磷酸酯
二吡咯烷基(N-琥珀酰亚氨氧基)碳鎓六氟磷酸盐
CAS Number
207683-26-9
MDL Number
MFCD00192457
PubChem SID
162246249
24888486
PubChem CID
16218611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
85971 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.643799  H Acceptors
H Donor LogD (pH = 5.5) -3.0590875 
LogD (pH = 7.4) -3.0590875  Log P -3.0590875 
Molar Refractivity 80.213 cm3 Polarizability 26.683777 Å3
Polar Surface Area 52.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
acetonitrile: soluble0.1 g/mL, clear expand Show data source
Melting Point
~145 °C expand Show data source
152-154 °C(lit.) 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
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
2-8°C expand Show data source
Purity
≥98.0% (CHN) expand Show data source
Empirical Formula (Hill Notation)
C13H20F6N3O3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 85971 external link
Application
New, excellent and non-hygroscopic reagent for peptide coupling giving no cytotoxic reaction products
Reactant for synthesis of caspase sensitive gold nanoparticles1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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