diethyl[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)ethyl]methylazanium iodide

• ChemBase编号: 153728
• 分子式: C18H26INO3
• 平均质量: 431.30841
• 单一同位素质量: 431.0957417
• SMILES: CC[N+](C)(CC)CCc1c(c2ccc(cc2oc1=O)OC)C.[I-]
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC[N+](CC)(CC)C.[I-]
• InChI: InChI=1S/C18H26NO3.HI/c1-6-19(4,7-2)11-10-16-13(3)15-9-8-14(21-5)12-17(15)22-18(16)20;/h8-9,12H,6-7,10-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: OAQIUABCTPFMOC-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: diethyl[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)ethyl]methylazanium iodide
• IUPAC传统名: diethyl[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)ethyl]methylazanium iodide
• 别名: 3-[2-(N,N-diethyl-N-methylammonium)ethyl]-7-methoxy-4-methylcoumarin iodide; AMMC iodide

登记号

• MDL号: MFCD13184322
• PubChem SID: 162247867
• PubChem CID: 15487105

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4114506
• LogD (pH = 7.4): -1.4114506
• Log P: -1.4114506
• 摩尔折射率: 100.3182 cm^3
• 极化性: 34.409138 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble
• 外观: solid
• 熔点: 245 °C(lit.)

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99% (NMR)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C18H26INO3

详细说明

Sigma Aldrich - A1352

Application
AMMC is demethylated by Human CYP2D6 to the fluorescent product 3-[2-(N,N-diethyl-N-methylammonium)ethyl]-hydroxy-4-methylcoumarin.