CAS 53857-58-2 7-Bromo-1H-indazole (HCID 20323899)

基本情報

CAS: 53857-58-2
標準SMILES: Brc1cccc2cn[nH]c12
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
分子式: C7H5BrN2
平均分子量: 197.03 g/mol
単同位体質量: 195.96361

名称と識別子

優先名称: 7-Bromo-1H-indazole
IUPAC: 7-bromo-1H-indazole
現地名: 7-ブロモ-1H-インダゾール
英語名: 7-Bromo-1H-indazole
分子式: C7H5BrN2
分子量: 197.03

名称と別名

7-bromo-1H-indazole53857-58-2RefChem:105865640-934-17-Bromo-2H-indazole7-Bromoindazole845751-59-9MFCD07371564MFCD23134611CHEMBL439566SCHEMBL1855857DTXSID40968630

名称をさらに表示

7-ブロモ-1H-インダゾール7-ブロモインダゾール7-ブロモ-1H-インダゾール, 95%T56 BMNJ IE7-Bromo-1H-indazole 97%Ethanol,2-[[(9-methoxyphenyl)methyl]amino]-4-amino-3-(3,4,9-trimethoxyphenyl)butanoicacid

BDBM50209239PD183079EN300-1217141H-Indazole, 7-bromo-BCP001081H-IndazA9150377-Bromo-1H-indazole, 97%

データベース識別子

CAS: 53857-58-2
PubChem CID: 20323899
DTXSID: DTXSID40968630
ChEMBL: CHEMBL439566
EC Number: 640-934-1

物性

構造計算による物性

XLogP: 2.2
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 126 · 126-130 °C
沸点: 333.8 · 333.8±15.0 °C(Predicted)
比重(密度): 1.77 · 1.770±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder
酸解離定数(Pka): 11.82 · 11.82±0.40(Predicted)
色: Yellow
InChI: 1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
InChIKey: KMHHWCPTROQUFM-UHFFFAOYSA-N
SMILES: Brc1cccc2cn[nH]c12

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (13.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 4 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 CategoriesAcute Tox. 4 (88.9%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2A (13.3%)；STOT SE 3 (13.3%)

安全データ

wgk: 3
hs_code: 2933998090
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野 · 1 件

使用7-Bromo-1H-indazole serves as a starting material for the synthesis of 1H-indazole-7-carboxylic acid via lithiation followed by carbon dioxide addition[4]. The compound acts as an inhibitor of human serum paraoxonase 1 (hPON1) activity in vitro, with molecular docking studies assessing its binding mechanisms within the enzyme's active site[5].