7-nitro-1H-indazole

• ChemBase编号: 1960
• 分子式: C7H5N3O2
• 平均质量: 163.1335
• 单一同位素质量: 163.03817642
• SMILES: [O-][N+](=O)c1cccc2c[nH]nc12
• Canonical SMILES: [O-][N+](=O)c1cccc2c1n[nH]c2
• 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

名称和登记号

名称

• IUPAC标准名: 7-nitro-1H-indazole; 7-nitroindazole
• IUPAC传统名: 7-nitroindazole; @7-nitroindazole
• 别名: 7-硝基吲唑; 7-Nitroindazole; 7-Nitro-1H-indazole; 7-Nitro-1H-indazole; 7-Nitroindazole; 7-NI; 7-Nitro-1H-Indazole

登记号

• CAS号: 2942-42-9; 2942-43-9
• EC号: 220-934-4
• MDL号: MFCD00022789
• Beilstein号: 6809
• PubChem SID: 24278047; 160965415; 46504896
• PubChem CID: 1893
• CHEMBL: 247378
• Chemspider ID: 1821
• 维基百科标题: 7-Nitroindazole

理论计算性质

JChem

• Acid pKa: 10.077206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2362792
• LogD (pH = 7.4): 1.2354019
• Log P: 1.2362919
• 摩尔折射率: 42.3936 cm^3
• 极化性: 16.51589 Å^3
• 极化表面积: 71.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -1.49
• 溶解度: 5.24e+00 g/l

分子性质

理化性质

• 溶解度: DMSO
• 外观: Tan to Pale Orange Solid
• 熔点: 175-182°C; 177 - 179 °C; 177 - 179°C; 177-179°C; 184-189°C; 186-187°C
• 疏水性(logP): 1.728

安全信息

• 保存条件: -20°C; -20°C Freezer
• 保存注意事项: IRRITANT; Toxic/Carcinogenic/Teratogenic/Store at -20°C
• RTECS编号: NK7962200
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 36/37/38-68; 60-40
• 安全公开号: 26-36/37; 53-22-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H319-H351-H360; H341-H315-H319-H335
• GHS警示性声明: P201-P281-P301 + P310-P305 + P351 + P338-P308 + P313; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)rat ... Nos1(24598)

产品相关信息

• 纯度: ≥97%; >95%; ≥98%; 95%; 98%

详细说明

MP Biomedicals - 05217086

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02159790

Purity: >97%
Inhibitor of nitric oxide synthase.

DrugBank - DB02207

Drug information: experimental

Sigma Aldrich - N7778

Biochem/physiol Actions
Selective inhibitor of nitric oxide synthase from mouse brain.

Toronto Research Chemicals - N496250

A potent, selective brain inhibitor of mouse cerebellar Nitric Oxide Synthase.

参考文献

• Moore, et al., Brit. J. Pharm. , 110 : 219 (1993).
• Garthwaite, J., et al.: Trends Neurosci., 14, 60 (1991)
• Moore, P.K., et al.: Br. J. Pharmacol., 108, 296 (1993)