2-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborate

HCID 9857522CAS 105832-38-0

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Grundinformationen

Standard-SMILES: CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.F[B-](F)(F)F
InChIKey: YEBLHMRPZHNTEK-UHFFFAOYSA-N
Summenformel: C9H16BF4N3O3
Durchschnittliche Molmasse: 301,05 g/mol
Monoisotopische Masse: 301,12208465

Namen und Bezeichner

Bevorzugter Name: 2-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborate
IUPAC: [dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium tetrafluoroborate
Englischer Name: TSTU
Summenformel: C9H16BF4N3O3
Molmasse: 301.05

Namen und Synonyme

105832-38-02-(2,5-Dioxopyrrolidin-1-yl)-1,1,3,3-tetramethylisouronium tetrafluoroborateRefChem:452120629-651-4TSTUo-(n-succinimidyl)-1,1,3,3-tetramethyluronium tetrafluoroborateMFCD00077875N,N,N',N'-Tetramethyl-O-(N-succinimidyl)uronium tetrafluoroborate105882-38-0O-(N-Succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate2-succinimido-1,1,3,3-tetramethyluronium tetrafluoroborate[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxymethylidene]-dimethylazanium;tetrafluoroborate

Weitere Namen anzeigen

O-(N-succinimidyl)-N,N,N',N'-tetramethyl uronium bf4O-(N-SucciniMidyl)-1,1,3,3-tetraMethyl uraniuM tetrafluoroborateTSTU, N-{(Dimethylamino)[(2,5-dioxopyrrolidin-1-yl)oxy]methylidene}-N-methylmethylaminium tetrafluoroborateHONSTUTSTU 25 GTSTU USP/EP/BP

[dimethylamino-(2,5-dioxopyrrolidin-1-yl)oxy-methylene]-dimethyl-ammonium tetrafluoroborateo-(n-succinimidyl)-n,n,n',n'-tetramethyl-uronium tetrafluoroborateC9H16BF4N3O32-succinimido-1,1,3,3-tetra-methyluronium tetrafluoroborateSCHEMBL26220SCHEMBL131101orb2939193DTXSID00431911

Datenbank-Bezeichner

CAS: 105832-38-0
PubChem CID: 9857522
DTXSID: DTXSID00431911
EC Number: 629-651-4

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 52,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 3
Schwere Atome: 20
Formalladung: 0
Komplexität: 309

Physikochemische Eigenschaften

Schmelzpunkt: 198 · 198-201 °C(lit.)
Dichte: 1.41 g/cm · 1.41 g/cm
storage temp.: 2 · 2-8°C
Löslichkeit: 0.1 g/mL, · acetonitrile: 0.1 g/mL, clear
Aggregatzustand: Crystalline Powder or Needles
Farbe: White to off-white
Major Application: peptide synthesis
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: BVYYWTQJMFGHLU-UHFFFAOYSA-M
SMILES: [B+3]([F-])([F-])([F-])[F-].O(N1C(CCC1=O)=O)/C(=[N+](\C)/C)/N(C)C
CAS Datenbank: 105832 · 105832-38-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.