1,3-diethyl propanedicarboximidate dihydrochloride

• ChemBase编号: 149883
• 分子式: C7H16Cl2N2O2
• 平均质量: 231.12014
• 单一同位素质量: 230.05888312
• SMILES: CCOC(=N)CC(=N)OCC.Cl.Cl
• Canonical SMILES: CCOC(=N)CC(=N)OCC.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-3-10-6(8)5-7(9)11-4-2;;/h8-9H,3-5H2,1-2H3;2*1H
• InChIKey: TWUQXVGHXWRUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl propanedicarboximidate dihydrochloride
• IUPAC传统名: 1,3-diethyl propanedicarboximidate dihydrochloride
• 别名: 丙二酰亚胺二乙酯 二盐酸盐; Diethyl malonimidate dihydrochloride; Diethyl malonimidate dihydrochloride

登记号

• CAS号: 10344-69-1
• MDL号: MFCD00054633
• PubChem SID: 162244045; 24865386
• PubChem CID: 73106

理论计算性质

• Log P: 0.63347644
• 摩尔折射率: 63.505 cm^3
• 极化性: 16.484571 Å^3
• 极化表面积: 66.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.88501
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.699874
• LogD (pH = 7.4): 0.50462604

分子性质

理化性质

• 熔点: 122 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%
• 杂质: <5% ammonium chloride
• 线性分子式: C2H5OC(=NH)CH2C(=NH)OC2H5·2HCl

详细说明

Sigma Aldrich - 406554

包装
5, 25 g in glass bottle
Application
Reactant for:
• Preparation of rhenium cyanobis(oxazoline) oxo complexes as enantioselective reduction catalysts1
• Synthesis of chiral bis(oxazoline)-copper complexes immobilized by donor-acceptor interactions on insoluble organic supports as reusable catalysts for asymmetric Diels-Alder cycloaddition2
• Preparation of nonracemic bis(oxazoline)ruthenium p-cymene complexes and silica-supported analogs as catalysts for the enantioselective transfer hydrogenation of ketones to secondary alcohols3