1H-indol-3-yl acetate

• ChemBase编号: 102957
• 分子式: C10H9NO2
• 平均质量: 175.18396
• 单一同位素质量: 175.06332853
• SMILES: CC(=O)Oc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)Oc1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3
• InChIKey: JBOPQACSHPPKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indol-3-yl acetate
• IUPAC传统名: indole acetic acid
• 别名: 3-吲哚酚乙酸酯; Indoxyl acetate; 3-ACETOXYINDOLE; 1H-Indol-3-yl acetate; 3-Acetoxyindole; Indoxyl acetate; 1H-Indol-3-ol 3-Acetate; NSC 13964; INDOXYL ACETATE; Indolyl acetate; 3-Indoxyl acetate

登记号

• CAS号: 608-08-2
• EC号: 210-154-2
• MDL号: MFCD00014561
• Beilstein号: 143086
• PubChem SID: 162089378; 24896038
• PubChem CID: 11841

理论计算性质

• Acid pKa: 14.889799
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6792688
• LogD (pH = 7.4): 1.6792687
• Log P: 1.6792688
• 摩尔折射率: 48.2769 cm^3
• 极化性: 19.969925 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Dark Blue Solid
• 熔点: 125-130 °C; 128 - 130°C; 128-130 °C(lit.); 128-130°C; 128-130°C
• 分配系数: 2.205
• 疏水性(logP): 1.617

安全信息

• 保存条件: 0°C, Protect from light
• RTECS编号: AI3325000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37-60
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (TLC); ≥97.0% (TLC); 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO2

详细说明

MP Biomedicals - 02150066

Useful for detection of esterases.

MP Biomedicals - 05205582

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I3500

Application
Indoxyl acetate has been used as a colorimetric substrate for differentiating esterases from various microbiological species.
包装
1, 5 g in poly bottle
250 mg in poly bottle

Sigma Aldrich - 57420

Other Notes
Fluorogenic substrate for assay of cholinesterase, lipase, acylase and acid phosphatase1
Quantity
λmax. 280 nm, log ε 3.79; (in 96% EtOH)

Toronto Research Chemicals - A165850

A useful synthetic intermediate.

参考文献

• Biochem. Soc. Trans. , 1 : 747, (1973).
• Leclerc, S., et al.: J. Biol. Chem., 276, 251 (2001)
• Garcia-Macias, P., et al.: J. Agric. Food Chem., 52, 7891 (2001)
• Substrate for enzyme assay: Anal. Chem., 37, 120 (1965).