1H,2H,3H,4H-cyclopenta[b]indole

• ChemBase编号: 37476
• 分子式: C11H11N
• 平均质量: 157.21174
• 单一同位素质量: 157.08914936
• SMILES: c1ccc2c(c1)c1c([nH]2)CCC1
• Canonical SMILES: C1Cc2c(C1)c1c([nH]2)cccc1
• InChI: InChI=1S/C11H11N/c1-2-6-10-8(4-1)9-5-3-7-11(9)12-10/h1-2,4,6,12H,3,5,7H2
• InChIKey: HZDXFZHFEASSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H-cyclopenta[b]indole
• IUPAC传统名: 1H,2H,3H,4H-cyclopenta[b]indole
• 别名: 1,2,3,4-四氢环戊[b]吲哚; 2,3-Trimethyleneindole; NSC 112674; 1,2,3,4-Tetrahydrocyclopent[b] indole; 1,2,3,4-Tetrahydrocyclopenta[b]indole

登记号

• CAS号: 2047-91-8
• MDL号: MFCD00225387
• PubChem SID: 24878249; 161000783
• PubChem CID: 270305

理论计算性质

• Acid pKa: 17.272215
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.843787
• LogD (pH = 7.4): 2.843787
• Log P: 2.843787
• 摩尔折射率: 50.0572 cm^3
• 极化性: 20.275581 Å^3
• 极化表面积: 15.79 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

• 熔点: 100.5-105.5 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 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
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C11H11N

详细说明

Sigma Aldrich - 537799

包装
5 g in glass bottle
Application

• Reactant for thionium species-mediated functionalization at the 2α-position of indoles1
• Reactant for preparation of tetramethylpiperidine-1-oxoammonium salts as oxidants2