3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 67689
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: C1(=C(CC(=C(N1)C)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C
• InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
• InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; etidin
• 别名: 2,6-二甲基-1,4-二氢-3,5-吡啶二羧酸二乙酯; Diludine; Diethyl 1,4-dihydro-2,6-dimethyl-3-5-pyridinedicarboxylate; 1,4-Dihydro-2,6-dimethylpyridine-3,5-dicarboxylic acid diethyl ester; Diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate; Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate

登记号

• CAS号: 1149-23-1
• EC号: 214-561-6
• MDL号: MFCD00005951
• PubChem SID: 162033424; 24847411
• PubChem CID: 70849

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1683029
• LogD (pH = 7.4): 1.1683029
• Log P: 1.1683029
• 摩尔折射率: 69.6936 cm^3
• 极化性: 26.160912 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.642801

分子性质

理化性质

• 熔点: 178-183 °C(lit.); 178-183°C

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: US7970100
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37-60
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 生物活性机理: Antioxidant

产品相关信息

• 纯度: 95%; 95+%; 98%
• 应用领域: Antioxidant; Hepatotropic
• Empirical Formula (Hill Notation): C13H19NO4

详细说明

Sigma Aldrich - 120227

包装
1 g in glass bottle