7-ニトロインダゾール

7-Nitroindazole

HCID 1893CAS 2942-42-9

基本情報

標準SMILES
O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey
PQCAUHUKTBHUSA-UHFFFAOYSA-N
分子式
C7H5N3O2
平均分子量
163.13 g/mol
単同位体質量
163.0381764

概要

7-nitroindazole is a member of the class of indazoles that is 1H-indazole substituted by a nitro group at position 7. It is a nitric oxide synthase (NOS) inhibitor. It has a role as an antinociceptive agent, an anxiolytic drug, an analgesic, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a neuroprotective agent. It is a C-nitro compound and a member of indazoles.

名称と識別子

優先名称
7-Nitroindazole
IUPAC
7-nitro-1H-indazole
現地名
7-ニトロインダゾール
英語名
7-Nitroindazole
分子式
C7H5N3O2
分子量
163.13

名称と別名

7-nitroindazole7-Nitro-1H-indazole2942-42-97-nitro-indazoleUX0N37CMVHDTXSID30183638NSC-728437-Nitro-2H-indazoleRefChem:546919DTXCID70106129220-934-41H-Indazole, 7-nitro-
名称をさらに表示
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%NITROINDAZOLE187-NitroinazoleINDAZOLE, 7-NITRO-7-nitro-1h-indazol7-Nitroindazole>7-NITROINDAZOLE 97+%
7-NIMFCD00022789Spectrum2_0017157-Nitroindazole (7-NI)NITROINDAZOLE, 7-BSPBio_003580SPECTRUM1505342MLS000028452

データベース識別子

CAS
2942-42-9
PubChem CID
1893
DTXSID
DTXSID30183638
ChEMBL
CHEMBL247378
ChEBI
CHEBI:40287
UNII
UX0N37CMVH
EC Number
220-934-4
Nikkaji
J2.168G

物性

構造計算による物性

XLogP
1.8
極性表面積
74.5 Ų
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

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
Solubility>24.5 [ug/mL] (The mean of the results at pH 7.4)
Collision Cross Section126.82 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
185 · 185-186°C
沸点
290.19 °C · 290.19°C (rough estimate)
比重(密度)
1.4141 · 1.4141 (rough estimate)
屈折率
1.55 · 1.5500 (estimate)
貯蔵温度
-20 °C · -20°C
溶解性
100 mM · Soluble to 100 mM in DMSO and to 20 mM in ethanol

化学的性質

化学的特性yellow powder or Yellow orange solid soluble in DMSO.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (86.7%)

安全データ

wgk
3
rtecs
NK7962200
ridadr
UN 2811 6.1/PG 3
hs_code
29339900
risk_code
60-40
hazard_code
T

化学と産業

薬理情報

MeSH Pharmacological Classification · 5 件

Compounds capable of relieving pain without the loss of CONSCIOUSNESS.

Drugs used to prevent SEIZURES or reduce their severity.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

応用分野 · 3 件

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.

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
補足説明 · 1 件

定義7-Nitroindazole is a heterocyclic small molecule containing an indazole ring that has been nitrated at the 7 position. It is a potent, selective brain inhibitor of mouse cerebellar Nitric Oxide Synthase, a hemoprotein enzyme that, in neuronal tissue, converts arginine to citrulline and nitric oxide (NO).

関連反応

12 件

関連ノート

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