7-nitro-1H-indole

• ChemBase编号: 11794
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: [nH]1ccc2cccc(c12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
• InChIKey: LZJGQIVWUKFTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-nitro-1H-indole
• IUPAC传统名: 7-nitroindole
• 别名: 7-硝基吲哚; 7-Nitroindole; 7-Nitro-1H-indole; NSC 69874; 7-Nitroindole

登记号

• CAS号: 6960-42-5
• EC号: 000-000-0
• MDL号: MFCD00005683
• Beilstein号: 130874
• PubChem SID: 24882983; 160975101
• PubChem CID: 23396

理论计算性质

• Acid pKa: 14.441062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.011992
• LogD (pH = 7.4): 2.011992
• Log P: 2.011992
• 摩尔折射率: 43.465 cm^3
• 极化性: 17.39351 Å^3
• 极化表面积: 58.93 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: 94 - 98°C; 94-96°C; 94-96°C; 94-98 °C(lit.); 96-97°C
• 疏水性(logP): 2.235

安全信息

• 保存注意事项: Harmful/Mutagenic/Keep Cold/Store under Argon; IRRITANT-HARMFUL
• RTECS编号: NM1169000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 68
• 安全公开号: 36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS08
• GHS危险声明: H341
• GHS警示性声明: P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

详细说明

Sigma Aldrich - 638854

包装
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Protein kinase inhibitors1
• Potential fructose 1,6-bisphosphatase inhibitors2
• Factor Xa inhibitors3
• Antagonist of the mineralocorticoid receptor4
• Antitumor sulfonamides5
• Inosine monophosphate dehydrogenase (IMPDH) inhibitors6
• Subtype-selective cyclooxygenase (COX) inhibitors7
• Thrombin protease-activated receptor (PAR-1) ligands8

参考文献

• 7-Nitroindolamides have been employed as photocleavable protecting groups for carboxylic acids: J. Am. Chem. Soc., 98, 843 (1976).