methyl 1H-indole-6-carboxylate

• ChemBase编号: 15102
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: [nH]1ccc2ccc(cc12)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-6,11H,1H3
• InChIKey: AYYOZKHMSABVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-indole-6-carboxylate
• IUPAC传统名: methyl 1H-indole-6-carboxylate
• 别名: 吲哚-6-羧酸甲酯; 吲哚-6-甲酸甲酯; Methyl indole-6-carboxylate; Methyl indole-6-carboxylate 98%; 1H-Indole-6-carboxylic Acid Methyl Ester; 6-Methoxycarbonylindole; Methyl 1H-Iindole-6-carboxylate; Indole-6-carboxylic acid methyl ester; Methyl indole-6-carboxylate

登记号

• CAS号: 50820-65-0
• EC号: 000-000-0
• MDL号: MFCD00211063
• Beilstein号: 141837
• PubChem SID: 24880929; 160978409
• PubChem CID: 639844

理论计算性质

• Acid pKa: 14.54734
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0754848
• LogD (pH = 7.4): 2.0754848
• Log P: 2.0754848
• 摩尔折射率: 49.1698 cm^3
• 极化性: 19.96302 Å^3
• 极化表面积: 42.09 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

• 熔点: 76-80 °C(lit.); 78-80°C; 78-80°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

Sigma Aldrich - 578495

包装
5 g in glass bottle
Application
Reactant for preparation of:Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1Inhibitor of botulinum neurotoxin2ITK inhibitors3Antibacterial agents4CB2 cannabinoid receptor ligands5Inhibitors of hepatitis C virus NS5B polymerase6Inhibitors with histamine H1-blocking activity7

Toronto Research Chemicals - M313480

An indole compound for treating pain, inflammation and other conditions.

参考文献

• Leclerc, S., et al.: J. Biol. Chem., 276, 251 (2001)
• Meijer, L., et al.: Chem. Biol., 10, 1255 (2001)
• Juhaszova, M., et al.: J. Clin. Invest., 113, 1535 (2001)
• Noble, M., et al.: Science, 303, 1800 (2004)