O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate (HCID 10882602)

Namen und Bezeichner

Bevorzugter Name: O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate
IUPAC: [dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]-dimethylazanium tetrafluoroborate
Englischer Name: N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate
Summenformel: C12H16BF4N5O2
Molmasse: 349.09

Namen und Synonyme

O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborateRefChem:855119675-206-2TDBTU125700-69-8N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborateMFCD00077730[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]-dimethylazanium;tetrafluoroborate1,1,3,3-tetramethyl-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)isouronium tetrafluoroborateMethanaminium, N-[(dimethylamino)[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)oxy]methylene]-N-methyl-, tetrafluoroborate(1-) (1:1)O-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N,N,N',N',-tetramethyluronium tetrafluoroborate[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylene]-dimethyl-ammonium;tetrafluoroborate

Weitere Namen anzeigen

fluoro(dioxido)borane-Triboc Primaquine-d3-thioethylethylene diamineO-(3,4-DIHYDRO-4-OXO-1,2,3-BE-trimethylpropane-1,3-diamine-Trimethyl-1,3-propanediamine-Trimethyl-1,4-benzenediamine DihydrochlorideO-(3,4-dihydro-4-oxo-1,2,3-*benzotriazin-3-yl)-N,O-(3,4-DIHYDRO-4-OXO-1,2,3-BENZOTRIAZIN- 3-YL)-N,N,

C12H16BF4N5O2SCHEMBL528859SCHEMBL528860SCHEMBL29354503DTXSID40447016FOBCPCIJLQTYBT-UHFFFAOYSA-NAKOS015910161AKOS025289340

Datenbank-Bezeichner

CAS: 125700-69-8
PubChem CID: 10882602
DTXSID: DTXSID40447016
EC Number: 675-206-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 60,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 9
Frei drehbare Bindungen: 3
Schwere Atome: 24
Formalladung: 0
Komplexität: 420

Physikochemische Eigenschaften

Schmelzpunkt: 147 °C · 147 °C (dec.)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: 0.1 g/mL, · acetonitrile: 0.1 g/mL, clear
Aggregatzustand: Powder or Solid
Farbe: White to yellow
InChI: InChI=1S/C12H16N5O2.BF4/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKey: FOBCPCIJLQTYBT-UHFFFAOYSA-N
SMILES: C12C=CC=CC=1N=NN(O/C(=[N+](/C)\C)/N(C)C)C2=O.[B-](F)(F)(F)F
CAS Datenbank: 125700 · 125700-69-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Corr. 1C (33.3%)；Skin Irrit. 2 (66.7%)；Skin Sens. 1A (33.3%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (33.3%)

Sicherheitsdaten

F: 8-10-21
wgk: 3
ridadr: UN 1759 8/PG III
hs_code: 29339900
risk_code: 37-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: 8
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenO-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N,N-tetramethyluronium tetrafluoroborate (2-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate, TBTU) may be used as coupling reagent in the synthesis of macrocyclic polyamine derivatives with various length of linkers, condensation reagent in the large-scale preparation of the hematoregulatory nonapeptide (Glp-Glu-Asp)2-DAS-(Lys)2 (2,SK&F 107647), coupling reagent for peptide synthesis which best suppresses racemization during fragment condensation.