ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate

• ChemBase编号: 50987
• 分子式: C11H13N3O2
• 平均质量: 219.23982
• 单一同位素质量: 219.10077667
• SMILES: c1(c(C(=O)OCC)nccc1N(C)C)C#N
• Canonical SMILES: CCOC(=O)c1nccc(c1C#N)N(C)C
• InChI: InChI=1S/C11H13N3O2/c1-4-16-11(15)10-8(7-12)9(14(2)3)5-6-13-10/h5-6H,4H2,1-3H3
• InChIKey: HALXYCDNIMLBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate
• 别名: Ethyl 3-cyano-4-(dimethylamino)picolinate; 4-(Dimethylamino)-2-(ethoxycarbonyl)nicotinonitrile; Ethyl 3-cyano-4-(dimethylamino)pyridine-2-carboxylate 90+%; Ethyl 3-cyano-4-(dimethylamino)-2-pyridinecarboxylate

登记号

• MDL号: MFCD14584812
• PubChem SID: 162055750
• PubChem CID: 49757512

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.265319
• LogD (pH = 7.4): 1.265842
• Log P: 1.2658486
• 摩尔折射率: 60.4532 cm^3
• 极化性: 22.378557 Å^3
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 220 °C @ 2mBar; 220°C/1.5mm; 220°C@2mBar

安全信息

• 保存注意事项: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: >90%