6-methylpyridine-3-carboxylic acid

• ChemBase编号: 18908
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: O=C(O)c1ccc(nc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: RZOKQIPOABEQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 6-methylpyridine-3-carboxylic acid
• 别名: 6-甲基烟酸; 6-甲基吡啶-3-甲酸; 6-甲基烟酸; 6-Methylnicotinic acid; 6-Methylpyridine-3-carboxylic acid; 6-Methylnicotinic acid; 6-Methyl-3-pyridinecarboxylic Acid; 2-Methyl-5-pyridinecarboxylic Acid; 2-Picoline-5-carboxylic Acid; 5-Carboxy-2-methylpyridine; NSC 135040; NSC 527351; 6-Methyl Nicotinic Acid; 6-Methylpyridine-3-carboxylic acid; 6-Methylnicotinic acid

登记号

• CAS号: 3222-47-7
• EC号: 000-000-0
• MDL号: MFCD00006341
• Beilstein号: 112049
• PubChem SID: 24885532; 24857175; 160982215
• PubChem CID: 137860

理论计算性质

• Acid pKa: 1.9656993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1559364
• LogD (pH = 7.4): -2.4363825
• Log P: -0.99527913
• 摩尔折射率: 35.7488 cm^3
• 极化性: 13.548291 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 210-213 °C; 210-213 °C(lit.); 210-215°C; 211 - 213°C; 214-215°C
• 疏水性(logP): 1.298

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT; Irritant
• 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
• 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (T); 95%; 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C7H7NO2

详细说明

Sigma Aldrich - 284750

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M323330

A degradation product of Nicotinic acid (N429250). An impurity of Nicotinic acid.

参考文献

• Ensign, J., et al.: Biol. Chem., 239, 2285 (1964)
• Houghton, C., et al.: Biochem. J., 130, 879 (1964)
• Dilithiation can be effected with LDA, allowing substitution at the 6-methyl group, as, for example carboxylation in the synthesis of methotrexate analogues: J. Med. Chem., 40, 370 (1997).