1H-インダゾール-6-ボロン酸ピナコールエステル

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

HCID 44119250CAS 861905-87-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)OB(c2ccc3cn[nH]c3c2)OC1(C)C
InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N
分子式: C13H17BN2O2
平均分子量: 244.1 g/mol
単同位体質量: 244.13830818

名称と識別子

優先名称: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
IUPAC: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
現地名: 1H-インダゾール-6-ボロン酸ピナコールエステル
英語名: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
分子式: C13H17BN2O2
分子量: 244.1

名称と別名

937049-58-66-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazoleRefChem:539922689-047-16-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole1H-Indazole-6-boronic acid pinacol esterIndazole-6-boronic acid pinacol esterMFCD07368067DTXSID501006636(1H-INDAZOL-6-YL)BORONIC ACID PINACOL ESTERCS-W006637AC-29518

名称をさらに表示

1H-インダゾール-6-ボロン酸ピナコールエステル1H-インダゾール-6-ボロン酸ピナコールエステル1H-Indazole-6-boronic acid picol esterIndazole-6-boronic acid pinacolatePinacol ester indazole-6-boronic acidIndazole-6-yl-boronic acid pinacol ester6-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-1H-INDAZOLE1H-Indazole, 6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole, 2-(1H-Indazol-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole1788080-05-66-IndazoleboroniBCP13850SCHEMBL1318307SCHEMBL5077582SCHEMBL29741038YDWZPHAJTNZBEG-UHFFFAOYSA-N

データベース識別子

CAS: 861905-87-5、937049-58-6
PubChem CID: 44119250
DTXSID: DTXSID501006636
EC Number: 689-047-1
Nikkaji: J3.445.496E

物性

構造計算による物性

極性表面積: 47.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 319

物理化学的性質

融点: 134 · 134-139°C
沸点: 404.1 · 404.1±18.0 °C(Predicted)
比重(密度): 1.15 · 1.15±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 13.78 · 13.78±0.40(Predicted)
色: White
InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h5-8H,1-4H3,(H,15,16)
InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(B3OC(C)(C)C(C)(C)O3)=C2)C=N1

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.