5-nitro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 27486
• 分子式: C8H4N2O4
• 平均质量: 192.12836
• 单一同位素质量: 192.01710662
• SMILES: c12C(=O)C(=O)Nc1ccc([N+](=O)[O-])c2
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
• InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 1H-indole-2,3-dione, 5-nitro-
• 别名: 5-硝基靛红; 5-Nitro-1H-indole-2,3-dione; 5-Nitroindole-2,3-dione; 5-Nitrosotin; NSC 525798; 5-Nitroisatin; 5-Nitroindoline-2,3-dione

登记号

• CAS号: 611-09-6
• EC号: 210-252-5
• MDL号: MFCD00005720
• Beilstein号: 180223
• PubChem SID: 24897528; 160990793
• PubChem CID: 4669250

理论计算性质

• Acid pKa: 8.514538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5411289
• LogD (pH = 7.4): 1.5110445
• Log P: 1.5415277
• 摩尔折射率: 46.7955 cm^3
• 极化性: 16.563082 Å^3
• 极化表面积: 89.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 251 °C (dec.)(lit.); ca 252°C dec.

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: NL7970000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-40; 68
• 安全公开号: 36/37; 7-22-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332-H351; H341
• GHS警示性声明: P280; P281-P201-P202-P308+P313-P405-P501A
• 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

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C8H4N2O4

详细说明

Sigma Aldrich - N17807

包装
25 g in poly bottle
5 g in glass bottle
Application
Reactant for preparation of:
• Potential antibacterial and antifungal agents1
• spiro[indole-thiazolidinones] as a medicinally important scaffold2
• Potential antimycobacterial agents3
• Anticonvulsant agents4
• Inhibitors of human transglutaminase 25
• Anthelmintic agents6
• Anti-human immunodeficiency virus (HIV) agents7
• Antimicrobial agents8
• Potential antitubercular agents9
• Inhibitors of acetylcholinesterase10