6-nitro-2,3-dihydro-1H-indole

• ChemBase编号: 10245
• 分子式: C8H8N2O2
• 平均质量: 164.16132
• 单一同位素质量: 164.05857751
• SMILES: O=[N+]([O-])c1cc2c(cc1)CCN2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCC2
• InChI: InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
• InChIKey: LTNYDSMDSLOMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-nitro-2,3-dihydro-1H-indole
• IUPAC传统名: 6-nitro-2,3-dihydro-1H-indole
• 别名: 6-硝基吲哚啉; 6-硝基二氢吲哚; 2,3-Dihydro-6-nitro-(1H)-indole; 6-Nitro-2,3-dihydroindole; NSC 80658; 6-Nitroindoline; 6-nitroindoline

登记号

• CAS号: 19727-83-4
• EC号: 243-257-6
• MDL号: MFCD00005710
• Beilstein号: 156434
• PubChem SID: 24897527; 160973552
• PubChem CID: 29757

理论计算性质

• Acid pKa: 19.732073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4249697
• LogD (pH = 7.4): 1.425885
• Log P: 1.4258966
• 摩尔折射率: 45.8819 cm^3
• 极化性: 16.231565 Å^3
• 极化表面积: 55.17 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: 63 - 65°C; 65-67°C; 66-70°C; 67-69 °C(lit.)
• 疏水性(logP): 2.167

安全信息

• 保存注意事项: Irritant
• RTECS编号: NM1950000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 20/21/22-68; 36/37/38
• 安全公开号: 26-37/39; 36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H301-H311-H332-H341; H315-H319-H335
• GHS警示性声明: P261-P301+P310-P361-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H8N2O2

详细说明

Sigma Aldrich - N17734

包装
5 g in glass bottle
Application

• Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1
• Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2
• Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3
• Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4
• Reactant for preparation of antiarrhythmic benzopyrans5
• Reactant for preparation of 5-HT2C/2B receptor antagonists6