CAS 125700-71-2 O-(2-Oxo-1(2H)-pyridyl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate (HCID 2733204)

基本情報

CAS: 125700-71-2
標準SMILES: CN(C)C(On1ccccc1=O)=[N+](C)C.F[B-](F)(F)F
InChIKey: CZQGINAUZYECAI-UHFFFAOYSA-N
分子式: C10H16BF4N3O2
平均分子量: 297.06 g/mol
単同位体質量: 297.12717003

名称と識別子

優先名称: O-(2-Oxo-1(2H)-pyridyl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate
IUPAC: [dimethylamino-[(2-oxo-1-pyridinyl)oxy]methylidene]-dimethylazanium tetrafluoroborate
現地名: O-[2-オキソ-1(2H)-ピリジル]-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: 2-(2-Pyridon-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate
分子式: C10H16N3O2.BF4
分子量: 297.06

名称と別名

125700-71-2O-(2-Oxo-1(2H)-pyridyl)-N,N,N',N'-tetramethyluronium TetrafluoroborateO-[2-Oxo-1(2H)-pyridyl]-N,N,N',N'-tetramethyluronium TetrafluoroborateRefChem:855115681-190-8TPTU2-(2-Pyridon-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborateO-(2-Oxo-1(2H)pyridyl)-N,N,N',N'-tetramethyluronium tetrafluoroborateMFCD00075475Methanaminium, N-[(dimethylamino)[(2-oxo-1(2H)-pyridinyl)oxy]methylene]-N-methyl-, tetrafluoroborate(1-) (1:1)o-(1,2-dihydro-2-oxo-1-pyridyl)-n,n,n',n'-tetramethyluronium tetrafluoroborate[dimethylamino-(2-oxopyridin-1-yl)oxymethylidene]-dimethylazanium;tetrafluoroborate

名称をさらに表示

O-[2-オキソ-1(2H)-ピリジル]-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-(1,2-ジヒドロ-2-オキソ-1-ピリジル)-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テトラフルオロほう酸O‐(1,2‐ジヒドロ‐2‐オキソ‐1‐ピリジル)‐N,N,N′,N′‐テトラメチルウロニウムO-[2-オキソ-1(2H)-ピリジル]-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テトラフルオロほう酸Ｏ-(1,2-ジヒドロ-2-オキソ-1-ピリジル)-Ｎ,Ｎ,Ｎ′,Ｎ′-テトラメチルウロニウム

物性

構造計算による物性

極性表面積: 35.8 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 345

物理化学的性質

融点: 140 °C · 140 °C (dec.)(lit.)
貯蔵温度: 2 · 2-8°C
溶解性: 1 % · Soluble in water or 1% acetic acid
外見: powder to crystal
色: White to Almost white
水溶解度: 不溶性
主な用途: ペプチド合成
InChI: InChI=1S/C10H16N3O2.BF4/c1-11(2)10(12(3)4)15-13-8-6-5-7-9(13)14;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKey: HBQDCKPPSIWZLY-UHFFFAOYSA-M
SMILES: N1(C=CC=CC1=O)O/C(=[N+](/C)\C)/N(C)C.[B-](F)(F)(F)F
CAS データベース: 125700 · 125700-71-2(CAS DataBase Reference)

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.