ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase编号: 60175
• 分子式: C12H13NO3
• 平均质量: 219.23652
• 单一同位素质量: 219.08954328
• SMILES: c1(c(c2c([nH]1)ccc(c2)O)C(=O)OCC)C
• Canonical SMILES: Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2)O
• InChI: InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
• InChIKey: BSNHKSUAAMJXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
• 别名: 5-羟基-2-甲基吲哚-3-羧酸乙酯; NSC 405600; Ethyl 5-hydroxy-2-methylindole-3-carboxylate; Ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate; ETHYL 5-HYDROXY-2-METHYLINDOLE-3-CARBOXYLATE

登记号

• CAS号: 7598-91-6
• EC号: 231-507-7
• MDL号: MFCD00044575
• PubChem SID: 162025916; 24894500
• PubChem CID: 82073

理论计算性质

• Acid pKa: 9.494522
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.328245
• LogD (pH = 7.4): 2.3248312
• Log P: 2.3282888
• 摩尔折射率: 61.049 cm^3
• 极化性: 24.164963 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200 - 202°C; 205-208 °C(lit.)
• 疏水性(logP): 2.992

安全信息

• 保存注意事项: IRRITANT
• 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

产品相关信息

• 纯度: 95%; 97%
• Empirical Formula (Hill Notation): C12H13NO3

详细说明

MP Biomedicals - 05205207

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E31804

包装
1 g in glass bottle
Application
Reactant for preparation of:
• Potential anti-inflammatory and analgesic agents1
• Histamine-3 receptor inverse agonists for the treatment of obesity2
• Tubulin Polymerization Inhibitors3
• 4,7-dioxoindole-3-methyl prodrugs4
• Antagonists at M4 muscarinic receptors5