3-(2-hydroxyethyl)-1H-indol-5-ol

• ChemBase编号: 102878
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: OCCc1c[nH]c2c1cc(O)cc2
• Canonical SMILES: OCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2
• InChIKey: KQROHCSYOGBQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-1H-indol-5-ol
• IUPAC传统名: hydroxytryptophol
• 别名: 2-(5-Hydroxy-3-indolyl)ethyl alcohol; 5-HYDROXYTRYPTOPHOL; 5-Hydroxy-1H-indole-3-ethanol; 5-Hydroxy-3-(2-hydroxyethyl)indole; NSC 84416; 5-Hydroxy Tryptophol; 5-Hydroxytryptophol

登记号

• CAS号: 154-02-9
• EC号: 205-820-4
• MDL号: MFCD00047197
• PubChem SID: 162090667
• PubChem CID: 9061

理论计算性质

• Acid pKa: 9.556125
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.289716
• LogD (pH = 7.4): 1.2867517
• Log P: 1.2897539
• 摩尔折射率: 50.6963 cm^3
• 极化性: 20.362535 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 111-113°C

安全信息

• 保存条件: 0°C, Protect from light; Refrigerator
• RTECS编号: NL8512500
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ~98%; 95+%

详细说明

MP Biomedicals - 02104880

Crystalline
Purity: ~98%

Sigma Aldrich - H1880

Biochem/physiol Actions
Serotonin metabolite
包装
Sealed ampule

Toronto Research Chemicals - H976000

A metabolite of Tryptophan (T947200).

参考文献

• da Prada, M., et al.: Biochem. Pharmacol., 14, 1721 (1965)
• Curzon, G., et al.: Br. J. Pharmacol., 63, 627 (1965)
• Fukumori, R., et al.: J. Pharm. Pharmacol., 33, 586 (1965)
• Aasmoe, L., et al.: Biochem. Pharmacol., 57, 1067 (1965)
• Karamanakos, P., et al