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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 192
실험 및 물리화학적 성질
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
- 산도 계수 (pKa)
- 10.03 · 10.03±0.40(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 밝은 노란색에서 갈색까지
- 수용성
- 약간 용해됨
- BRN
- 6809 · 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 · 7-Nitroindazole(2942-42-9)
화학적 성질
yellow powder or Yellow orange solid soluble in DMSO.
안전 및 규제
GHS 분류
GHS Classification
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
안전 데이터
- wgk
- 3
- rtecs
- NK7962200
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 29339900
- risk_code
- 60-40
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- 포장분류
- Ⅲ
- 위험 등급
- IRRITANT
화학 및 산업
약리 정보
MeSH Pharmacological Classification
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
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.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
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).
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