1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

• ChemBase编号: 24707
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: c1(cn(c(=O)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
• InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-6-oxopyridine-3-carboxylic acid
• 别名: Nudifloric acid; 1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic acid; 1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid; Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid; 1-Methyl-6-pyridone-3-carboxylic Acid; 1-Methylpyridin-2-one-5-carboxylic Acid; Nudifloric Acid; 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid; 1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid

登记号

• CAS号: 3719-45-7
• MDL号: MFCD00031002
• PubChem SID: 160988014
• PubChem CID: 592704

理论计算性质

• Acid pKa: 3.5533063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2647798
• LogD (pH = 7.4): -3.6831782
• Log P: -0.32440817
• 摩尔折射率: 38.9412 cm^3
• 极化性: 14.216352 Å^3
• 极化表面积: 57.61 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

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid
• 熔点: 236 - 238°C; 240-245 °C
• 疏水性(logP): -0.04

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)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H7NO3

详细说明

Sigma Aldrich - 741507

包装
1 g in glass bottle

Toronto Research Chemicals - N925490

A metabolite of Tryptophan-niacin.

参考文献

• Yuyama, S. et al.: Adv. Exp. Med. Biol. 294, 475 (1991).