methyl 2-(1H-indol-3-yl)acetate

• ChemBase编号: 111755
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: COC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
• InChIKey: KTHADMDGDNYQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1H-indol-3-yl)acetate
• IUPAC传统名: methyl 2-(1H-indol-3-yl)acetate
• 别名: 吲哚-3-醋酸甲酯; 吲哚-3-乙酸甲酯; Methyl indole-3-acetate; Methyl 3-indolylacetate; INDOLE-3-ACETIC ACID METHYL ESTER; Methyl indole-3-acetate; Indole-3-acetic acid methyl ester; methyl 2-(1H-indol-3-yl)acetate; 1H-Indole-3-acetic Acid Methyl Ester; (1H-Indol-3-yl)acetic Acid Methyl Ester; Methyl 2-(1H-Indol-3-yl)acetate; Methyl β-Indoleacetate; NSC 63806; β-Indolylacetic Acid Methyl Ester; Methyl Indole-3-acetate

登记号

• CAS号: 1912-33-0
• EC号: 217-622-5
• MDL号: MFCD00022749; MFCD00005636
• Beilstein号: 158031
• PubChem SID: 24896162; 162096657; 24880679
• PubChem CID: 74706

理论计算性质

• Acid pKa: 15.044119
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8556502
• LogD (pH = 7.4): 1.8556502
• Log P: 1.8556502
• 摩尔折射率: 53.2212 cm^3
• 极化性: 21.828005 Å^3
• 极化表面积: 42.09 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; methanol: soluble0.1 g/mL, clear
• 外观: Dark Brown Oil
• 熔点: 50-52 °C
• 沸点: 160-163 °C/0.5 mmHg
• 疏水性(logP): 1.81

安全信息

• 德国WGK号: 3
• 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% (GC); 95%; 95+%
• 级别: analytical standard; purum
• 适用性: suitable for (for IAA Immunoassay Kit, PGR-3)
• Empirical Formula (Hill Notation): C11H11NO2

详细说明

MP Biomedicals - 05220788

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - M313475

A phytohormone.

参考文献

• Quittenden, L., et al.: Plant Physiol., 151, 1130 (2009)
• Jiraskova, D., et al.: J. Phycol., 45, 108 (2009)