1H-indole-7-carbaldehyde

• ChemBase编号: 74775
• 分子式: C9H7NO
• 平均质量: 145.15798
• 单一同位素质量: 145.05276385
• SMILES: [nH]1ccc2cccc(c12)C=O
• Canonical SMILES: O=Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C9H7NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-6,10H
• InChIKey: XQVZDADGTFJAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indole-7-carbaldehyde
• IUPAC传统名: 1H-indole-7-carbaldehyde
• 别名: 7-吲哚甲醛; 吲哚-7-甲醛; 1H-Indole-7-carbaldehyde; 7-Formyl-1H-indole; 1H-Indole-7-carboxaldehyde; 7-Formylindole; Indole-7-carboxaldehyde; Indole-7-carboxaldehyde

登记号

• CAS号: 1074-88-0
• MDL号: MFCD01318152
• Beilstein号: 1524960
• PubChem SID: 24882324; 24878160; 162039693
• PubChem CID: 2734629

理论计算性质

• Acid pKa: 14.975512
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.7845101
• LogD (pH = 7.4): 1.7845101
• Log P: 1.7845101
• 摩尔折射率: 43.7285 cm^3
• 极化性: 17.471495 Å^3
• 极化表面积: 32.86 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

• 溶解度: Chloroform; Dichloromethane
• 外观: Yellow Crystalline Solid
• 熔点: 85-88 °C; 86-87°C; 86-89°C; 87-91 °C(lit.); 87-91°C

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43; 36/37/38
• 安全公开号: 26-37; 36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C9H7NO

详细说明

Sigma Aldrich - 632414

Application
用于从丁炔二酸与三苯基膦高效地合成熔融吡咯喹啉二酸。11

• reactant for preparation of antiandrogens1
• reactant for preparation of antiplatelet agent2
• reactant for preparation of liver X receptor (LXR) agonists3
• reactant for preparation of antagonists of the EP3 receptor for prostaglandin E24
• reactant for preparation of inhibitors of glycoprotein perforin5
• reactant for preparation of potent antitubulin agents6
• reactant for preparation of potential insulin receptor activators7
• reactant for preparation of potential scaffolds for peptide mimetics8
• reactant for preparation of 5-Hydroxytryptamine1D receptor antagonist9
• reactant for preparation of indolocarbazole kinase inhibitors10
包装
1, 5 g in glass bottle

Sigma Aldrich - 53643

Application

• reactant for preparation of antiandrogens1
• reactant for preparation of antiplatelet agent2
• reactant for preparation of liver X receptor (LXR) agonists3
• reactant for preparation of antagonists of the EP3 receptor for prostaglandin E24
• reactant for preparation of inhibitors of glycoprotein perforin5
• reactant for preparation of potent antitubulin agents6
• reactant for preparation of potential insulin receptor activators7
• reactant for preparation of potential scaffolds for peptide mimetics8
• reactant for preparation of 5-Hydroxytryptamine1D receptor antagonist9
• reactant for preparation of indolocarbazole kinase inhibitors10