1H-インダゾール-4-ボロン酸

1H-Indazole-4-boronic acid

HCID 44118310

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部分構造検索類似構造を探す

基本情報

CAS: 1023595-17-6
標準SMILES: OB(O)c1cccc2[nH]ncc12
InChIKey: BGZZJZIZRARGGZ-UHFFFAOYSA-N
分子式: C7H7BN2O2
平均分子量: 161.96 g/mol
単同位体質量: 162.0600576

名称と識別子

優先名称: 1H-Indazole-4-boronic acid
IUPAC: 1H-indazol-4-ylboronic acid
現地名: 1H-インダゾール-4-ボロン酸
英語名: Indazole-4-boronic acid, hydrochloride
分子式: C7H7BN2O2
分子量: 161.95

名称と別名

1H-Indazole-4-boronic acidRefChem:438538687-280-31023595-17-6(1H-Indazol-4-yl)boronic acid1H-indazol-4-ylboronic acidIndazole-4-boronic acid1H-INDAZOL-4-YL-4-BORONIC ACIDMFCD09878901BORONIC ACID, B-1H-INDAZOL-4-YL-1H-Indazole-4-boronic acid;1H-indazole-4-boronic acid1H-Indazol-4-boronic acid

名称をさらに表示

1H-インダゾール-4-ボロン酸インダゾール-4-ボロン酸インダゾール-4-ボロン酸, HYDROCHLORIDEインダゾール-4-ボロン酸塩酸塩4-Borono-1H-indazoleIndazole-4-boronicaci1H-indazole-4-boronic aci...B-1H-Indazol-4-ylboronic acid1H-indazol-4-yl-4-ylboronic acid

SCHEMBL87679(1H-Indazol-4-yl)boronicacidSCHEMBL29370496DTXSID50656834BGZZJZIZRARGGZ-UHFFFAOYSA-NCS-D0846AKOS005258550HM-0021

データベース識別子

CAS: 1023595-17-6
PubChem CID: 44118310
DTXSID: DTXSID50656834
EC Number: 687-280-3

物性

構造計算による物性

極性表面積: 69.1 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 173 · 173-177°C
沸点: 457 · 457.0±37.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: 結晶性粉末
酸解離定数(Pka): 7.92 · 7.92±0.30(Predicted)
色: 白から黄褐色
InChI: 1S/C7H7BN2O2.ClH/c11-8(12)6-2-1-3-7-5(6)4-9-10-7;/h1-4,11-12H,(H,9,10);1H
InChIKey: PAILGUQNESDYLX-UHFFFAOYSA-N
SMILES: Cl.OB(O)c1cccc2[nH]ncc12

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 8 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-22
hazard_code: Xi
safety_code: 26-36-36/37/39-22
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Reactant for:Preparation of trisubstituted pyrimidines as phosphatidylinositol 3-kinase inhibitorsPreparation of bisphosphonate inhibitors of human farnesyl pyrophosphate synthase

一般的な説明May contain varying amounts of anhydride