O-(3,4-ジヒドロ-4-オキソ-1,2,3-ベンゾトリアジン-3-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラート

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

HCID 10882602

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 125700-69-8
標準SMILES: CN(C)C(On1nnc2ccccc2c1=O)=[N+](C)C.F[B-](F)(F)F
InChIKey: FOBCPCIJLQTYBT-UHFFFAOYSA-N
分子式: C12H16BF4N5O2
平均分子量: 349.09 g/mol
単同位体質量: 349.1333176

名称と識別子

優先名称: 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
現地名: O-(3,4-ジヒドロ-4-オキソ-1,2,3-ベンゾトリアジン-3-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラート
英語名: N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate
分子式: C12H16BF4N5O2
分子量: 349.09

名称と別名

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

名称をさらに表示

O-(3,4-ジヒドロ-4-オキソ-1,2,3-ベンゾトリアジン-3-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロボラートN,N,N',N'-テトラメチル-O-(3,4-ジヒドロ-4-オキソ-1,2,3-ベンゾトリアジン-3-イル)ウロニウムテトラフルオロボラートO-(3,4-ジヒドロ-4-オキソ-1,2,3-ベンゾトリアジン-3-イル)-N,N,N',N'-テトラメチルウロニウムテトラフルオロほう酸塩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

データベース識別子

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

物性

構造計算による物性

極性表面積: 60.5 Å²
水素結合供与体数: 0
水素結合受容体数: 9
回転可能結合数: 3
重原子数: 24
形式電荷: 0
複雑度: 420

物理化学的性質

融点: 147 °C · 147 °C (dec.)
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: 0.1 g/mL、透明 · アセトニトリル: 0.1 g/mL、透明
外見: 粉末または固体
色: 白から黄色
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 データベース: 125700 · 125700-69-8(CAS DataBase Reference)

化学的性質

化学的特性Beige crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

F: 8-10-21
wgk: 3
ridadr: UN 1759 8/PG III
PRTR法: 第一種指定化学物質
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
毒劇物取締法: 劇物

化学と産業

応用分野 · 1 件

使用O-(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.