2-(5-methoxy-1H-indol-3-yl)acetic acid

• ChemBase编号: 68737
• 分子式: C11H11NO3
• 平均质量: 205.20994
• 单一同位素质量: 205.07389322
• SMILES: [nH]1cc(c2cc(ccc12)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CC(=O)O
• InChI: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
• InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1H-indol-3-yl)acetic acid
• IUPAC传统名: 5-methoxyindoleacetic acid; 5-methoxyindole-3-acetic acid
• 别名: 5-甲氧基-3-吲哚乙酸; 5-甲氧基吲哚-3-乙酸; 5-Methoxyindole-3-acetic acid; 2-(5-Methoxy-3-indolyl)acetic acid; 5-Methoxy-3-indoleacetic acid; 5-Methoxyindole-3-acetic acid; (5-methoxy-1H-indol-3-yl)acetic acid; 5-Methoxy-3-indoleacetic acid

登记号

• CAS号: 3471-31-6
• EC号: 222-438-3
• MDL号: MFCD00005638
• Beilstein号: 187161
• PubChem SID: 24896651; 24883764; 162034467
• PubChem CID: 18986

理论计算性质

• Acid pKa: 4.2961054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32389536
• LogD (pH = 7.4): -1.4137409
• Log P: 1.5520848
• 摩尔折射率: 54.9153 cm^3
• 极化性: 22.232998 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

• 外观: light yellow to tan crystalline
• 熔点: 145-148 °C (dec.)(lit.); 145-148°C dec.; 146 - 148°C
• 疏水性(logP): 1.425

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: NL3660500
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~99%; ≥99.0% (T); 95%; 95+%; 98%; 98+%
• 级别: purum
• Empirical Formula (Hill Notation): C11H11NO3
• 分类: Rare Genuine Natural Compounds

详细说明

MP Biomedicals - 02151626

Light yellow to tan crystals
Purity: ~99%

MP Biomedicals - 05210512

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M2251

Application

• Reactant for preparation of aryloxybenzothiazoles as inhibitors of NO production1
• Reactant for preparation of transcription inhibitors of novel Gli1 as antitumor agents
• Reactant for preparation of indole derivatives as NR2B/NMDA receptor antagonists2
• Reactant for preparation of indolyl esters and amides related to indomethacin as selective COX-2 inhibitors3
• Reactant for preparation of quinoline salicylic acid series of P-selectin antagonists4
• Reactant for preparation of prostaglandin D2 receptor antagonists5

Sigma Aldrich - M14935

包装
1 g in glass bottle
Application

• Reactant for preparation of aryloxybenzothiazoles as inhibitors of NO production1
• Reactant for preparation of transcription inhibitors of novel Gli1 as antitumor agents
• Reactant for preparation of indole derivatives as NR2B/NMDA receptor antagonists2
• Reactant for preparation of indolyl esters and amides related to indomethacin as selective COX-2 inhibitors3
• Reactant for preparation of quinoline salicylic acid series of P-selectin antagonists4
• Reactant for preparation of prostaglandin D2 receptor antagonists5

Sigma Aldrich - 65060

Application

• Reactant for preparation of aryloxybenzothiazoles as inhibitors of NO production1
• Reactant for preparation of transcription inhibitors of novel Gli1 as antitumor agents
• Reactant for preparation of indole derivatives as NR2B/NMDA receptor antagonists2
• Reactant for preparation of indolyl esters and amides related to indomethacin as selective COX-2 inhibitors3
• Reactant for preparation of quinoline salicylic acid series of P-selectin antagonists4
• Reactant for preparation of prostaglandin D2 receptor antagonists5