3-bromo-7-nitroindazole

• ChemBase编号: 1764
• 分子式: C7H4BrN3O2
• 平均质量: 242.02956
• 单一同位素质量: 240.94868838
• SMILES: [O-][N+](=O)c1cccc2c(Br)[nH]nc12
• Canonical SMILES: [O-][N+](=O)c1cccc2c1n[nH]c2Br
• InChI: InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
• InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-7-nitroindazole; 3-bromo-7-nitro-1H-indazole
• IUPAC传统名: @3-bromo-7-nitroindazole; 3-bromo-7-nitroindazole
• 别名: 3-Bromo-7-nitroindazole; 3-Bromo-7-Nitroindazole; 3-Bromo-7-nitro-1H-indazole

登记号

• CAS号: 74209-34-0
• MDL号: MFCD00159910
• PubChem SID: 46507791; 160965220; 24278258
• PubChem CID: 1649

理论计算性质

JChem

• Acid pKa: 9.6354475
• 极化性: 19.494287 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2105355
• LogD (pH = 7.4): 2.20811
• Log P: 2.2105665
• 摩尔折射率: 51.8628 cm^3

ALOGPS 2.1

• 溶解度: 7.57e-01 g/l
• Log P: 2.39
• LOG S: -2.51

分子性质

理化性质

• 溶解度: Dichloromethane; DMSO: soluble; ethanol: soluble25 mg/mL; Ethyl Acetate; Methanol
• 外观: light yellow powder; Yellow Crystals
• 熔点: 177-178°C; 177-178°C; 182 °C; 182°C

安全信息

• 保存注意事项: Harmful to reproduction; IRRITANT
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 60
• 安全公开号: 53-22-36/37/39-45
• TSCA收录: false
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360
• GHS警示性声明: P201-P308 + P313
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: 2-8°C

产品相关信息

• 纯度: >95%; ≥98% (TLC)

详细说明

DrugBank - DB01997

Drug information: experimental

Apollo Scientific Ltd - OR6862T

A more potent inhibitor of rat cerebellar nitric oxide synthase than 7-nitroindazole.Harmful to reproduction

Sigma Aldrich - B2050

Biochem/physiol Actions
A potent inhibitor of all nitric oxide synthase isoforms. Shows substantial neuroprotective effects against hypoxic damage (such as stroke) and animal models of Parkinsons disease. Crystallographic studies show that inhibition of eNOS is due to an induced cascade of conformation changes that ultimately dissociates the tetrahydrobiopterin cofactor from the enzyme.1

Toronto Research Chemicals - B686250

A more potent inhibitor of rat cerebellar nitric oxide synthase than 7-nitroindazole.

参考文献

• Bland-Ward, et al.: Br. J. Pharm., 112, 351P (1994)