ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate

• ChemBase编号: 15470
• 分子式: C9H11NO4
• 平均质量: 197.18794
• 单一同位素质量: 197.06880784
• SMILES: c1(c(c(cc(n1)C)O)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(O)cc(nc1O)C
• InChI: InChI=1S/C9H11NO4/c1-3-14-9(13)7-6(11)4-5(2)10-8(7)12/h4H,3H2,1-2H3,(H2,10,11,12)
• InChIKey: CMCZAWPDHHYFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate
• 别名: 2,4-二羟基-6-甲基烟酸乙酯; Ethyl 2,4-dihydroxy-6-methyl-3-pyridine-carboxylate; ethyl 2,4-dihydroxy-6-methylnicotinate; Ethyl 2,4-dihydroxy-6-methyl-3-pyridinecarboxylate; 2,4-Dihydroxy-6-methylnicotinic acid ethyl ester; Ethyl 2,4-dihydroxy-6-methylnicotinate; Ethyl 2,4-dihydroxy-6-methylpyridine-3-carboxylate; Ethyl 2,4-dihydroxy-6-methylnicotinate 97%

登记号

• CAS号: 70254-52-3; 10350-10-4
• MDL号: MFCD02929397
• PubChem SID: 160978777
• PubChem CID: 54676534

理论计算性质

• Acid pKa: 7.0879908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5237305
• LogD (pH = 7.4): 2.0700006
• Log P: 2.5345554
• 摩尔折射率: 49.5418 cm^3
• 极化性: 18.763184 Å^3
• 极化表面积: 79.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 205-208°C; 212-213°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%