methyl 5-methylpyridine-3-carboxylate

• ChemBase编号: 52710
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: c1(cncc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cncc(c1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-methylpyridine-3-carboxylate
• 别名: 5-甲基烟酸甲酯; Methyl 5-methylnicotinate; 5-Methyl-3-pyridinecarboxylic Acid Methyl Ester; 5-Methylnicotinic Acid Methyl Ester; Methyl 5-Methyl-3-pyridinecarboxylate; NSC 83076; Methyl 5-methylnicotinate; Methyl 5-methylpyridine-3-carboxylate; 3-(Methoxycarbonyl)-5-methylpyridine; methyl 5-methylpyridine-3-carboxylate

登记号

• CAS号: 29681-45-6
• EC号: 000-000-0
• MDL号: MFCD01075739
• Beilstein号: 472498
• PubChem SID: 162057473
• PubChem CID: 256308

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2659252
• LogD (pH = 7.4): 1.2723886
• Log P: 1.2724718
• 摩尔折射率: 40.9676 cm^3
• 极化性: 15.625948 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

• 溶解度: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 41-43°C; 42-46°C; 42-46°C; 46 - 48°C
• 沸点: 90°C/3mm; 90°C/3mm
• 疏水性(logP): 1.266

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT; Irritant/Store under Argon
• 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: 94%; 95%; 95+%

详细说明

Toronto Research Chemicals - M323005

A metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.

参考文献

• Boros, L., et al.: Cancer Res., 60, 1183 (2000)
• Baker, L., et al.: Structure, 9, 539 (2000)
• Subramanian, V;., et al.: J. Biol. Chem., 278, 3976 (2000)