7-니트로인다졸

7-Nitroindazole

HCID 1893CAS 2942-42-9

기본 정보

표준 SMILES
O=[N+]([O-])c1cccc2cn[nH]c12
InChIKey
PQCAUHUKTBHUSA-UHFFFAOYSA-N
분자식
C7H5N3O2
평균 분자량
163.13 g/mol
단동위원소 질량
163.0381764

개요

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.

이름 및 식별자

우선 이름
7-Nitroindazole
IUPAC
7-nitro-1H-indazole
현지명
7-니트로인다졸
영어명
7-Nitroindazole
분자식
C7H5N3O2
분자량
163.13

이름 및 동의어

7-nitroindazole7-Nitro-1H-indazole2942-42-97-nitro-indazoleUX0N37CMVHDTXSID30183638NSC-728437-Nitro-2H-indazoleRefChem:546919DTXCID70106129220-934-41H-Indazole, 7-nitro-
이름 더 보기
7-니트로인다졸NITROINDAZOLE187-NitroinazoleINDAZOLE, 7-NITRO-7-nitro-1h-indazol7-Nitroindazole>7-NITROINDAZOLE 97+%
7-NIMFCD00022789Spectrum2_0017157-Nitroindazole (7-NI)NITROINDAZOLE, 7-BSPBio_003580SPECTRUM1505342MLS000028452

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.8
극성 표면적
74.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
12

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점
185 · 185-186°C
끓는 점
290.19 °C · 290.19°C (rough estimate)
밀도
1.4141 · 1.4141 (rough estimate)
굴절률
1.55 · 1.5500 (estimate)
저장 조건
-20 °C · -20°C
용해도
100 mM · Soluble to 100 mM in DMSO and to 20 mM in ethanol

화학적 성질

yellow powder or Yellow orange solid soluble in DMSO.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (86.7%)

안전 데이터

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

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 5건

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.

응용 분야 · 2건

개요7-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.

용도7-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.

공급사50 곳

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]
추가 설명 · 1건

정의7-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).

관련 반응

12건

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