CAS 886547-94-0 1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (HCID 45588137)

基本情報

CAS: 886547-94-0
標準SMILES: CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C
InChIKey: KZANVIJXSQABKR-UHFFFAOYSA-N
分子式: C19H21BN2O4S
平均分子量: 384.3 g/mol
単同位体質量: 384.13150855

名称と識別子

優先名称: 1-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
IUPAC: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
現地名: 1-(フェニルスルホニル)-3-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピロロ[2,3-B]ピリジン
英語名: 1-(Benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-boronic acid pinacol ester
分子式: C19H21BN2O4S
分子量: 384.26

名称と別名

886547-94-01-(Phenylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine1-(PHENYLSULFONYL)-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRROLO[2,3-B]PYRIDINEMFCD099991941-(BENZENESULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-3-BORONIC ACID PINACOL ESTER1-(benzenesulfonyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrrolo[2,3-b]pyridineC19H21BN2O4S1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine1-(PHENYLSULFONYL)-7-AZAINDOLE-3-BORONIC ACID PINACOL ESTER1-(Phenylsulfonyl);-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl);-1H-pyrrolo[2,3-b]pyridine(1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDIN-3-YL)BORONIC ACID PINACOL ESTER1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

名称をさらに表示

1-(フェニルスルホニル)-3-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピロロ[2,3-B]ピリジン1-(Phenylsulfonyl)-7-Azai...1-(Phenylsulfonyl)-7-azaindole-3-boronic

物性

構造計算による物性

極性表面積: 78.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 27
形式電荷: 0
複雑度: 641

物理化学的性質

融点: 355 · 355-360°C
貯蔵温度: 2 · Storage temp. 2-8°C
外見: solid
InChI: 1S/C19H21BN2O4S/c1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14/h5-13H,1-4H3
InChIKey: KZANVIJXSQABKR-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cn(c3ncccc23)S(=O)(=O)c4ccccc4

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.