methyl 2-methylpyridine-3-carboxylate

• ChemBase编号: 67805
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: C(=O)(c1cccnc1C)OC
• Canonical SMILES: Cc1ncccc1C(=O)OC
• InChI: InChI=1S/C8H9NO2/c1-6-7(8(10)11-2)4-3-5-9-6/h3-5H,1-2H3
• InChIKey: KLHWBYHFWALOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 2-methylpyridine-3-carboxylate
• 别名: 2-甲基烟酸甲酯; Methyl 2-methylnicotinate; Methyl 2-methylpyridine-3-carboxylate; Methyl 2-methylnicotinate; 2-Methyl-3-pyridinecarboxylic Acid Methyl Ester; Methyl 2-Methyl-3-pyridinecarboxylate; 2-Methylnicotinic Acid Methyl Ester

登记号

• CAS号: 65719-09-7
• MDL号: MFCD00051961
• Beilstein号: 471919
• PubChem SID: 162033540
• PubChem CID: 7015327

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8677149
• LogD (pH = 7.4): 0.8901266
• Log P: 0.8904205
• 摩尔折射率: 40.5179 cm^3
• 极化性: 15.626753 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 102-104°C/10mm
• 折射率: 1.5165

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - M323025

Methyl 2-Methylnicotinate is an ester derivative of nicotinic acid used in the preparation of bicyclic nitrogen containing heterocycles. Methyl 2-Methylnicotinate is a pyrolysis product of cocaine.

参考文献

• Van Leusen, A.M. et al.: Tetrahed. Lett., 22, 5097 (22, 5097 (1981)