[2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride

• ChemBase编号: 154655
• 分子式: C19H26ClNO
• 平均质量: 319.86884
• 单一同位素质量: 319.17029214
• SMILES: CCN(CC)CCOc1ccc(cc1)Cc1ccccc1.Cl
• Canonical SMILES: CCN(CCOc1ccc(cc1)Cc1ccccc1)CC.Cl
• InChI: InChI=1S/C19H25NO.ClH/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17;/h5-13H,3-4,14-16H2,1-2H3;1H
• InChIKey: TXLHNFOLHRXMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride
• IUPAC传统名: [2-(4-benzylphenoxy)ethyl]diethylamine hydrochloride
• 别名: BMS-217380-01; N,N-Diethyl-2-[4-(phenylmethyl) phenoxy]ethanamine hydrochloride; Tesmilifene hydrochloride; YMB1002; [2-(4-Benzyl-phenoxy)-ethyl]-diethyl-amine hydrochloride; DPPE hydrochloride

登记号

• CAS号: 92981-78-7
• MDL号: MFCD11114012
• PubChem SID: 162248793
• PubChem CID: 175534

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3053385
• LogD (pH = 7.4): 2.71628
• Log P: 4.639629
• 摩尔折射率: 89.7747 cm^3
• 极化性: 35.01156 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble16 mg/mL
• 外观: white powder

安全信息

• 联合国危险货物编号: 3077
• 德国WGK号: nwg
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• RID/ADR: UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H25NO·HCl

详细说明

Sigma Aldrich - D2571

Biochem/physiol Actions
DPPE is a potent, selective ligand of the microsomal anti-estrogen binding site. DPPE is a tamoxifen derivataive that binds with high affinity to the anti-estrogen binding site, but unlike tamoxifen, does not bind to the estrogen receptor. DPPE sensitizes MDR tumor cells to chemotherapy and also inhibits histamine binding at the intracellular histamine site.