1H-indol-5-ol

• ChemBase编号: 15934
• 分子式: C8H7NO
• 平均质量: 133.14728
• 单一同位素质量: 133.05276385
• SMILES: c1(O)cc2c(cc1)[nH]cc2
• Canonical SMILES: Oc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
• InChIKey: LMIQERWZRIFWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indol-5-ol
• IUPAC传统名: 5-hydroxyindol
• 别名: 5-羟基吲哚; 5-羟基苯并吡咯; 5-羟基苯并吡咯; 5-羟基吲哚; 5-Hydroxy-indole; 5-Hydroxyindole; 1H-Indol-5-ol; 5-Hydroxy-1H-indole; NSC 87503; 5-Hydroxyindole; 5-Hydroxyindole; 5-Indolol; Indol-5-ol; Hydroxy-5-indole; 1H-indol-5-ol; 5-Hydroxy-1H-indole

登记号

• CAS号: 1953-54-4
• EC号: 217-782-6
• MDL号: MFCD00005677
• Beilstein号: 112349
• PubChem SID: 24895561; 160979241
• PubChem CID: 16054

理论计算性质

• Log P: 1.7684425
• 摩尔折射率: 39.1254 cm^3
• 极化性: 16.175694 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 9.572356
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.7684059
• LogD (pH = 7.4): 1.76555

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Brown Solid
• 熔点: 100-110°C; 106-108 °C(lit.); 106-108°C; 106-111°C; 106-111°C; 107-108°C
• 疏水性(logP): 1.465

安全信息

• 保存条件: 2-8°C, Protect from light; Refrigerator
• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Light Sensitive/Store under Argon/Keep Cold
• RTECS编号: NM2430000
• 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; 26-37
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H7NO

详细说明

MP Biomedicals - 02100748

Crystalline

Sigma Aldrich - H31859

包装
1 g in glass bottle
Application

• Reactant for preparation of (oxoimidazolidinyl/oxopyrimidinyl)benzenesulfonates as antitumor agents and tubulin inhibitors1
• Reactant for preparation of anthranilic acids2
• Reactant for preparation of indole compounds as dopamine D2 receptor antagonists3
• Reactant for preparation of naphthalimide- or carbazole-containing human β-adrenoceptor ligands4
• Reactant for preparation of melanins as nature-inspired radioprotectors5
• Reactant for preparation of 5-vinyl-3-pyridinecarbonitriles as PKCθ inhibitors6

Toronto Research Chemicals - H943510

5-Hydroxyindole is a hydroxylated indole used as a building block in the preparation of various pharmaceutical compounds such as indole based neurochemicals. 5-Hydroxyindole is a metabolite of Tryptophan (T894800). 5-Hydroxyindole displayed weak inhibitor

参考文献

• Yamazaki, Y. et al.: Zeitsch. Naturforsch. C: J. Biosci., 65, 49 (2010)
• Kay, W.W. et al.: Gen. Pharmacol., 8, 201 (2010)
• Ghebregzabher, M. et al.: J. Chrom. Biomed. Appl., 222, 191 (2010)