5-bromo-2,3-dihydro-1H-indole

• ChemBase编号: 88950
• 分子式: C8H8BrN
• 平均质量: 198.05982
• 单一同位素质量: 196.98401126
• SMILES: Brc1cc2c(cc1)NCC2
• Canonical SMILES: Brc1ccc2c(c1)CCN2
• InChI: InChI=1S/C8H8BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
• InChIKey: QEDCHCLHHGGYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2,3-dihydro-1H-indole
• IUPAC传统名: 5-bromo-2,3-dihydro-1H-indole
• 别名: 5-溴二氢吲哚; 5-Bromo-2,3-dihydro-1H-indole; 5-Bromoindoline; 5-Bromo-2,3-dihydroindole; 5-bromo-2,3-dihydro-1H-indole; 5-Bromoindoline

登记号

• CAS号: 22190-33-6
• EC号: 000-000-0
• MDL号: MFCD00027410
• Beilstein号: 121590
• PubChem SID: 162075836; 24883189
• PubChem CID: 3411566

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2170289
• LogD (pH = 7.4): 2.2541702
• Log P: 2.2546651
• 摩尔折射率: 47.1842 cm^3
• 极化性: 17.118357 Å^3
• 极化表面积: 12.03 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 36-40 °C(lit.); 36-40°C; 36-40°C; 37 - 39°C; 39-41°C
• 沸点: 114-115°C/5mm; 114-115°C/5mm
• 疏水性(logP): 2.941

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant/Keep Cold/Light Sensitive/Store under Argon
• 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: 21/22-36/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P361-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H8BrN

详细说明

Sigma Aldrich - 642371

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B684610

5-Bromoindoline is a brominated indoline derivative and a product of biocatalyzed halogenation of nucleobase analogs. 5-Bromoindoline is used in the synthetic preparation of biologically active compounds such as selective human β3 adrenergic receptor agon

参考文献

• Mathvink, R.J. et al.: Bioorg. Med. Chem. Lett., 9, 1869 (1999)
• Medici, R. et al.: Biotechnol. Lett., 33, 1999 (1999)