1-Methyl-1H-indazole-5-boronic acid

HCID 22558910

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 590418-08-9
標準SMILES: Cn1ncc2cc(B(O)O)ccc21
InChIKey: FPZFXDGMBDJLHR-UHFFFAOYSA-N
分子式: C8H9BN2O2
平均分子量: 175.98 g/mol
単同位体質量: 176.07570793

名称と識別子

優先名称: 1-Methyl-1H-indazole-5-boronic acid
IUPAC: (1-methylindazol-5-yl)boronic acid
英語名: 1-Methylindazol-5-boronic acid
分子式: C8H9BN2O2
分子量: 175.98

名称と別名

1-Methyl-1H-indazole-5-boronic acidRefChem:433851688-413-8590418-08-9(1-methyl-1H-indazol-5-yl)boronic acid1-Methyl-1H-indazol-5-yl-5-boronic acid1-Methylindazole-5-boronic acid1-METHYLINDAZOL-5-BORONIC ACID1-Methyl-1H-indazol-5-ylboronic acidMFCD09870052(1-methylindazol-5-yl)boronic acid1-methyl-indazole-5-boronic acid

名称をさらに表示

5-Borono-1-methyl-1H-indazole1-Methylindazol-5-ylboronic acid1-Methyl-1H-indazol-5-boronic acidB-(1-Methyl-1H-indazol-5-yl)boronic acid

AKOS005258539EN300-212638Boronic acid, (1-methyl-1H-indazol-5-yl)-(1-methyl-5-indazolyl)boronic acid3-boronic acid-1-methyl-1H-indazoleFT-0685424SCHEMBL21172SCHEMBL29722623

データベース識別子

CAS: 590418-08-9
PubChem CID: 22558910
DTXSID: DTXSID20626443
EC Number: 688-413-8

物性

構造計算による物性

極性表面積: 58.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 191

物理化学的性質

沸点: 397.5 · 397.5±34.0 °C(Predicted)
比重(密度): 1.27 · 1.27±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): 8.28 · 8.28±0.30(Predicted)
InChI: InChI=1S/C8H9BN2O2/c1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h2-5,12-13H,1H3
InChIKey: FPZFXDGMBDJLHR-UHFFFAOYSA-N
SMILES: B(C1C=CC2=C(C=1)C=NN2C)(O)O

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.