1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate

• ChemBase编号: 81273
• 分子式: C10H17NO4
• 平均质量: 215.24628
• 单一同位素质量: 215.11575803
• SMILES: O=C(C(=CN(C)C)C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C(=CN(C)C)C(=O)OCC
• InChI: InChI=1S/C10H17NO4/c1-5-14-9(12)8(7-11(3)4)10(13)15-6-2/h7H,5-6H2,1-4H3
• InChIKey: XNSXXTKUKYWLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[(dimethylamino)methylidene]propanedioate
• 别名: 二甲氨亚甲基丙二酸二乙酯; diethyl 2-[(dimethylamino)methylidene]malonate; Diethyl 2-((diMethylaMino)Methylene)Malonate; Ethyl 3-(dimethylamino)-2-(ethoxycarbonyl)propenoate; Diethyl dimethylaminomethylenemalonate; Diethyl 2-[(dimethylamino)methylidene]propane-1,3-dioate; Diethyl 2-[(dimethylamino)methylene]malonate

登记号

• CAS号: 18856-68-3
• MDL号: MFCD00052394
• PubChem SID: 162068392
• PubChem CID: 140439

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1802961
• LogD (pH = 7.4): 1.1802961
• Log P: 1.1802961
• 摩尔折射率: 56.1056 cm^3
• 极化性: 21.631107 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 134-136°C/0.5mm; 134-136°C/0.5mm

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 97%; TECH