1-methyl-1H-indole

• ChemBase编号: 75674
• 分子式: C9H9N
• 平均质量: 131.17446
• 单一同位素质量: 131.07349929
• SMILES: n1(c2c(cccc2)cc1)C
• Canonical SMILES: Cn1ccc2c1cccc2
• InChI: InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
• InChIKey: BLRHMMGNCXNXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-indole
• IUPAC传统名: 1-methylindole
• 别名: 1-甲基吲哚; 1-Methyl-1H-indole; 1-METHYLINDOLE; NSC 212534; 1-Methylindole

登记号

• CAS号: 603-76-9
• EC号: 210-057-5
• MDL号: MFCD00005800
• Beilstein号: 111026
• PubChem SID: 24851625; 162040592
• PubChem CID: 11781
• CHEMBL: 19912
• Chemspider ID: 11288
• 维基百科标题: 1-Methylindole

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.2956839
• LogD (pH = 7.4): 2.2956839
• Log P: 2.2956839
• 摩尔折射率: 42.0412 cm^3
• 极化性: 17.422789 Å^3
• 极化表面积: 4.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 133 °C/26 mmHg(lit.); 236-239 °C; 237-239^
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.048; 1.051 g/mL at 20 °C(lit.)
• 折射率: 1.6065; n20/D 1.606(lit.)

安全信息

• 保存注意事项: Irritant; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R36 R37 R38
• 安全公开号: 26-37; S26 S36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥97%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9N

详细说明

MP Biomedicals - 05216930

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 193984

包装
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Pharmaceutically active 2-oxo-1-pyrrolidine analogues1
• Non-receptor tyrosine kinase (Src kinase) inhibitors2
• PET agents for imaging of protein kinase C (PKC)3
• Ynediones as highly reactive Michael systems4
• Anticancer agents5
• Polycyclic derivatives of indoles6
• PET agents for imaging of glycogen synthase kinase-3 (GSK-3)7
• Anti-prion disease agents8
• Bisindole derivatives with antihyperlipidemic activity9
• PET cancer imaging agents10

参考文献

• Lithiation, followed by treatment with tri-n-butyltin chloride gives the indol-2-yltributylstannane, a versatile precursor of 2-substituted indole derivatives; e.g. Stille coupling with alkyl halides gives 2-alkyl derivatives: J. Org. Chem., 59, 4250 (1994):