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105832-38-0 molecular structure
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[(dimethylamino)[(2,5-dioxopyrrolidin-1-yl)oxy]methylidene]dimethylazanium; tetrafluoroboranuide

ChemBase ID: 100171
Molecular Formular: C9H16BF4N3O3
Molecular Mass: 301.0462528
Monoisotopic Mass: 301.12208467
SMILES and InChIs

SMILES:
N1(C(=O)CCC1=O)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F
Canonical SMILES:
F[B-](F)(F)F.O=C1CCC(=O)N1OC(=[N+](C)C)N(C)C
InChI:
InChI=1S/C9H16N3O3.BF4/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14;2-1(3,4)5/h5-6H2,1-4H3;/q+1;-1
InChIKey:
YEBLHMRPZHNTEK-UHFFFAOYSA-N

Cite this record

CBID:100171 http://www.chembase.cn/molecule-100171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(dimethylamino)[(2,5-dioxopyrrolidin-1-yl)oxy]methylidene]dimethylazanium; tetrafluoroboranuide
IUPAC Traditional name
[(dimethylamino)[(2,5-dioxopyrrolidin-1-yl)oxy]methylidene]dimethylazanium tetrafluoroborate
Synonyms
O-(N-Succinimidyl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate
N,N,N′,N′-Tetramethyl-O-(N-succinimidyl)uronium tetrafluoroborate
TSTU
N-{(Dimethylamino)[(2,5-dioxopyrrolidin-1-yl)oxy]methylidene}-N-methylmethylaminium tetrafluoroborate
O-(N-Succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
2-Succinimido-1,1,3,3-tetramethyluronium tetrafluoroborate
O-(N-琥珀酰亚胺基)-N,N,N′,N′-四甲基四氟硼酸脲
N,N,N′,N′-四甲基-O-(N-琥珀酰亚胺)脲四氟硼酸盐
2-琥珀酰亚胺基-1,1,3,3-四甲基脲鎓四氟硼酸酯
CAS Number
105832-38-0
EC Number
000-000-0
MDL Number
MFCD00077875
PubChem SID
24888487
162087384
24864036
PubChem CID
9857522

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.644016  H Acceptors
H Donor LogD (pH = 5.5) -3.8706825 
LogD (pH = 7.4) -3.8706825  Log P -3.8706825 
Molar Refractivity 65.131 cm3 Polarizability 20.799934 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
195-200 °C expand Show data source
195-200°C expand Show data source
198-201 °C(lit.) expand Show data source
198-201°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
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% (T) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C9H16BF4N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 385530 external link
Packaging
1, 5 g in glass bottle
Application
Reactant for: Linking sensor molecules with amino groups to amino functionalized AFM tips1 Reactant for synthesis of: A polymer supported oranotin reagent for prosthetic group labeling of biological macromolecules with radioiodine2 L-Rhamnose antigen3 Fluorinated rhodamines for optical microscopy and nanoscopy3 c(RGDyK) targeted SN38 prodrug4 Polyelectrolytes for thin film construction5
Sigma Aldrich - 85972 external link
Other Notes
Reagent for the clean in-situ formation of N-succinimidyl active esters6; Coupling reagent for peptide synthesis7,8
Application
Reactant for: Linking sensor molecules with amino groups to amino functionalized AFM tips1 Reactant for synthesis of: A polymer supported oranotin reagent for prosthetic group labeling of biological macromolecules with radioiodine2 L-Rhamnose antigen3 Fluorinated rhodamines for optical microscopy and nanoscopy3 c(RGDyK) targeted SN38 prodrug4 Polyelectrolytes for thin film construction5

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for the formation of succinimidyl active esters, used for attaching Ru complexes to 5'-amino modified oligonuleotides for use in time-resolved fluorescence techniques: Helv. Chim. Acta, 71, 2085 (1988). In situ formation of succinimidyl active esters can be used in peptide coupling in aqueous solutions: Tetrahedron Lett., 30, 1927 (1989). For peptide reagents, see Appendix 6.
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PATENTS

PATENTS

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INTERNET

INTERNET

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