Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
7-니트로인다졸
7-니트로인다졸 · 7-NITRO-1H-INDAZOLE · 7-NI · NITROINDAZOLE · 7-NITROINDAZOLE · 187-Nitroinazole · INDAZOLE, 7-NITRO- · 7-nitro-1h-indazol
식별자 및 물리적 특성
| CAS No. | 2942-42-9 |
|---|---|
| 분자식 | C7H5N3O2 |
| 평균 분자량 | 163.13 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 7-니트로인다졸 |
화학 및 물리적 성질
| XLogP | 1.8 |
|---|---|
| 극성 표면적 | 74.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 192 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 용해도 | >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 |
| Collision Cross Section | 126.82 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 녹는점 | 185-186°C |
| 끓는 점 | 290.19°C (rough estimate) |
| 밀도 | 1.4141 (rough estimate) |
| 굴절률 | 1.5500 (estimate) |
| 저장 조건 | -20°C |
| pKa(산도 계수) | 10.03±0.40(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | 밝은 노란색에서 갈색까지 |
| 용해도 | 약간 용해됨 |
| 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 |
| NIST | 7-Nitroindazole(2942-42-9) |
화학적 성질
yellow powder or Yellow orange solid soluble in DMSO.
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | NK7962200 |
| 운송 번호(UN) | UN 2811 6.1/PG 3 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 60-40 |
| 위험 표시 | T |
| 안전 문구(S) | 53-22-36/37/39-45 |
| 포장분류 | Ⅲ |
| 위험 등급 | IRRITANT |
용도
개요
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.
용도
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.