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吲哚啉
吲哚满 · 吲哚啉 · 吲哚林 · 二氢咔唑 · 二氢吲哚 · 溴芬酸杂质40 · 二氢吲哚/GC · 二氢吲哚,99%
标识与物理属性
| CAS No. | 496-15-1 |
|---|---|
| 分子式 | C8H9N |
| 平均分子量 | 119.16 g/mol |
| 单同位素质量 | 119.07349929 g/mol |
| SMILES | c1ccc2c(c1)CCN2 |
| InChIKey | LPAGFVYQRIESJQ-UHFFFAOYSA-N |
| PubChem CID | 10328 |
| ChEMBL | CHEMBL388803 |
| ChEBI | CHEBI:43295 |
| EC No. | 207-816-8 |
| DTXSID | DTXSID9052133 |
| 中文名 | 吲哚啉 |
化学与物理性质
| XLogP | 1.9 |
|---|---|
| 极性表面积 | 12 |
| 氢键供体 | 1 |
| 氢键受体 | 1 |
| 可旋转键 | 0 |
| 重原子 | 9 |
| 形式电荷 | 0 |
| 复杂度 | 101 |
| 物质类别 | Nitrogen Compounds -> IndolesDye |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Physical Description | Brown liquid[Alfa Aesar MSDS] |
| Collision Cross Section | 120.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID9052133] |
| 熔点 | -21 °C |
| 沸点 | 220-221 °C (lit.) |
| 密度 | 1.063 g/mL at 25 °C (lit.) |
| 折射率 | n20/D 1.592(lit.) |
| 闪点 | 199 °F |
| 储存条件 | Keep in dark place,Sealed in dry,Room Temperature |
| 溶解性 | 5g/llnsoluble in water, soluble in alcohol and oils. Poorly soluble in Propylene glycol.5 g/L (20 ºC) |
| pKa（酸度系数） | 5.20±0.20(Predicted) |
| 形态 | liquid (clear) |
| 颜色 | clear dark brown |
| 气味 | a mild, delicate, but extremely tenacious floral odor |
| 敏感性 | Light Sensitive |
| BRN | 111915 |
| InChI | 1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2 |
| InChIKey | LPAGFVYQRIESJQ-UHFFFAOYSA-N |
| SMILES | C1Cc2ccccc2N1 |
| CAS 数据库 | 496-15-1(CAS DataBase Reference) |
| NIST化学物质信息 | 1H-Indole, 2,3-dihydro-(496-15-1) |
| EPA化学物质信息 | 1H-Indole, 2,3-dihydro- (496-15-1) |
安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.WarningH302 (54.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 法规信息 | Chemical: 1H-Indole, 2,3-dihydro-1H-Indole, 2,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| 危害概述 | A skin and strong eye irritantToxic by ingestion[Alfa Aesar MSDS] See Indole. |
| Hazard Classes and Categories | Acute Tox. 4 (54.5%) |
| 水危害等级（WGK） | 3 |
| TSCA 清单状态 | TSCA listed |
| RTECS 号 | NL6906300 |
| hazard_note | Irritant |
| 储存类别 | 10 - Combustible liquids |
| 安全说明（S） | 23-24/25-37/39-26 |
| 海关编码 | 29339990 |
| 危险品标志 | Xi |
| 危险类别码（R） | 36/37/38 |
用途与应用
用途
用于制备以下物质： NOD1诱导的核因子κB活化作用抑制剂；鞘氨醇-1-磷酸酯4(S1P4)受体对抗剂；有细胞毒素的细胞环抑制剂；2-氨基吡啶；PET试剂，用于蛋白质致活酶的成像；钠依赖式葡萄糖共传输体2(SGLT2)抑制剂，用于管理糖尿病中的高血糖症；α4β2-烟碱酸乙酰胆碱受体选择性部分兴奋剂；mGlu4阳性変构调节剂；细菌性生物膜抑制剂；血清素5-HT6受体对抗剂
制备与合成方法
合成方法
以吲哚为原料，Pd/C为催化剂，以水为溶剂，进行催化加氢反应生产而得。