5-bromo-1H-indole-2-carboxylic acid

• ChemBase编号: 35452
• 分子式: C9H6BrNO2
• 平均质量: 240.05344
• 单一同位素质量: 238.95819044
• SMILES: c1([nH]c2c(c1)cc(cc2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: YAULOOYNCJDPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-bromo-1H-indole-2-carboxylic acid
• 别名: 5-溴吲哚-2-羧酸; NSC 73384; 5-Bromoindole-2-carboxylic acid; 5-Bromo-1H-indole-2-carboxylic acid

登记号

• CAS号: 7254-19-5
• MDL号: MFCD00022705
• PubChem SID: 160998759; 24891672
• PubChem CID: 252137

理论计算性质

• Acid pKa: 3.5998216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5228148
• LogD (pH = 7.4): -0.9247544
• Log P: 2.4183445
• 摩尔折射率: 51.901 cm^3
• 极化性: 20.661715 Å^3
• 极化表面积: 53.09 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

• 熔点: 283 - 285°C; 287 - 288 °C; 287-288°C
• 疏水性(logP): 3.075

安全信息

• 保存注意事项: IRRITANT; Irritant/Store at -20°C
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: >95%; 95%; 95+%

详细说明

Sigma Aldrich - B2761

包装
1 g in poly bottle
Application
Reactant involved in studies of biologically active molecules including:
• Discovery of indole inhibitors of MMP-13 for treatment of arthritic diseases1
• Synthesis of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors2
• cis-Diaminocyclohexane derivatives prepared for use as factor Xa inhibitors3
• Synthesis of tubulin polymerization inhibitors and cancer cell growth inhibitors4
• Preparation of dual PPARγ/δ agonists5
• Synthesis of chemical probes to examine the role of hFPRL1 receptor in inflammation6