7-ニトロインダゾール
7-ニトロインダゾール · 7-ニトロ-1H-インダゾール · 7-ニトロ-1H-インダゾール, 98% · 7-NITRO-1H-INDAZOLE · 7-NI · NITROINDAZOLE · 7-NITROINDAZOLE · 187-Nitroinazole
識別子と物理属性
| CAS No. | 2942-42-9 |
|---|---|
| 分子式 | C7H5N3O2 |
| 平均分子量 | 163.13 g/mol |
| 単同位体質量 | 163.0381764 g/mol |
| SMILES | O=[N+]([O-])c1cccc2cn[nH]c12 |
| InChIKey | PQCAUHUKTBHUSA-UHFFFAOYSA-N |
| PubChem CID | 1893 |
| ChEMBL | CHEMBL247378 |
| ChEBI | CHEBI:40287 |
| EC No. | 220-934-4 |
| DTXSID | DTXSID30183638 |
| 現地名 | 7-ニトロインダゾール |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 74.5 |
| 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 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 192 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| 溶解度 | >24.5 [ug/mL] (The mean of the results at pH 7.4)Soluble to 100 mM in DMSO and to 20 mM in ethanolわずかに溶ける |
| Collision Cross Section | 126.82 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 融点 | 185-186°C |
| 沸点 | 290.19°C (rough estimate) |
| 密度 | 1.4141 (rough estimate) |
| 屈折率 | 1.5500 (estimate) |
| 貯蔵条件 | -20°C |
| pKa（酸解離定数） | 10.03±0.40(Predicted) |
| 外観・状態 | powder to crystal |
| 色 | Light yellow to Brown |
| BRN | 6809 |
| InChI | InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9) |
| InChIKey | PQCAUHUKTBHUSA-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2[N+]([O-])=O)C=N1 |
| CAS データベース | 2942-42-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 7-Nitroindazole(2942-42-9) |
化学的特性
yellow powder or Yellow orange solid soluble in DMSO.
安全性と法規制
| GHS 分類 | DangerH301 (86.7%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P318, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (86.7%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | NK7962200 |
| 輸送番号（UN） | UN 2811 6.1/PG 3 |
| 税関コード | 29339900 |
| 危険文句（R） | 60-40 |
| 危険表示 | T |
| 安全措置（S） | 53-22-36/37/39-45 |
| 危険等級 | IRRITANT |
| 包装等級 | Ⅲ |
用途
用途
NO合成酵素(NOS)阻害剤、薬理作用研究用。
説明
7-Nitroindazole is a non-selective inhibitor of NOS isoforms in vitro. However, it shows good anti-nociceptive effects in vivo without affecting blood pressure via inhibition of eNOS. The IC50 values for inhibition of rat nNOS, bovine eNOS, and rat iNOS are 0.71, 0.78, and 5.8 μM, respectively.
使用
7-nitroindazole is a specific inhibitor of neural nitric oxide synthase (nNOS), an enzyme that converts arginine to citrulline and nitric oxide (NO) in neuronal tissue. NO is a key player in the hippocampal long-term potentiation (LTP) and in general cell signaling.