methyl 6-methylpyridine-3-carboxylate

• ChemBase编号: 67917
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: C(=O)(c1ccc(nc1)C)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: VYPPZXZHYDSBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 6-methylpyridine-3-carboxylate
• 别名: 6-甲基烟碱甲酯; 6-甲基烟酸甲酯; 6-甲基烟碱甲酯; Methyl 6-methylpyridine-3-carboxylate; Methyl 2-methylpyridine-5-carboxylate; 5-(Methoxycarbonyl)-2-methylpyridine; 3-(Methoxycarbonyl)-6-methylpyridine; Methyl 6-methylnicotinate 97%; Methyl 6-methylnicotinate; Methyl 6-methylnicotinate; Methyl 6-methylpyridine-3-carboxylate; methyl 6-methylpyridine-3-carboxylate; 6-Methyl-3-pyridinecarboxylic Acid Methyl Ester; 6-Methylnicotinic Acid Methyl Ester; 6-Methoxycarbonyl-2-methylpyridine; Methyl 6-Methyl-3-pyridinecarboxylate; Methyl 6-Methylaminonicotinate; NSC 27973; Methyl 6-methylnicotinate

登记号

• CAS号: 5470-70-2
• MDL号: MFCD00006340
• Beilstein号: 122940
• PubChem SID: 162033652; 24857177
• PubChem CID: 231548

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8766759
• LogD (pH = 7.4): 0.89024454
• Log P: 0.8904205
• 摩尔折射率: 40.5179 cm^3
• 极化性: 15.625946 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; Ethyl Acetate; Methanol
• 外观: Light Brown Solid
• 熔点: 29-31°C; 31-36°C; 34-37 °C(lit.); 34-37°C; 35 - 37°C
• 沸点: 152-154°C/40mm; 152-154°C/40mm; 160 °C/106 mmHg(lit.)
• 闪点: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• 疏水性(logP): 1.266

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant/Air Sensitive/Store under Argon; N/A
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C8H9NO2

详细说明

Sigma Aldrich - 284777

包装
10 g in glass bottle

Toronto Research Chemicals - M323006

It is used in the treatment of CNS disorders using D-amino acid oxidase and D-aspartate oxidase inhibitors.

参考文献

• Belmont, P., et al.: J. Med. Chem., 42, 5153 (1999)
• Jourdan, M., et al.: Biochemistry, 38, 14205 (1999)
• Aslanoglu, M., et al.: Anal. Sci., 22, 439 (1999)