2-hydroxypyridine-3-carboxylic acid

• ChemBase编号: 16298
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: c1cnc(c(c1)C(=O)O)O
• Canonical SMILES: OC(=O)c1cccnc1O
• InChI: InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)
• InChIKey: UEYQJQVBUVAELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypyridine-3-carboxylic acid
• IUPAC传统名: 2-hydroxypyridine-3-carboxylic acid
• 别名: 2-羟基吡啶-3-羧酸; 2-羟基烟酸; 2-羟基吡啶-3-羧酸; 2-羟基烟酸; 2-Hydroxynicotinic acid; 2-Hydroxypyridine-3-carboxylic acid; 2-Hydroxypyridine-3-carboxylic acid; 3-Carboxy-2-hydroxypyridine; 2-Hydroxynicotinic acid 98%; 1,2-Dihydro-2-oxo-3-pyridinecarboxylic Acid; 1,2-Dihydro-2-oxonicotinic Acid 1,2-Dihydro-2-oxo-3-pyridinecarboxylic Acid; 1,2-Dihydro-2-oxonicotinic Acid; 2-Hydroxy-3-carboxypyridine; 2-Oxo-1,2-dihydropyridine-3-carboxylic Acid; 3-Carboxy-2-pyridone; NSC 226152; 2-Hydroxy Nicotinic Acid; 2-Hydroxynicotinic acid; 2-Hydroxynicotinic acid

登记号

• CAS号: 609-71-2
• EC号: 210-198-2
• MDL号: MFCD00010100
• Beilstein号: 119028; 472167
• PubChem SID: 24855099; 24879628; 160979605
• PubChem CID: 69114

理论计算性质

• Acid pKa: 3.4684303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6736084
• LogD (pH = 7.4): -2.0321789
• Log P: 1.3540485
• 摩尔折射率: 33.4517 cm^3
• 极化性: 12.468982 Å^3
• 极化表面积: 70.42 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: 0.1 M NaOH: soluble0.1 g/mL, clear
• 熔点: 256-261°C; 258-260°C; 258-261 °C; 258-261 °C(lit.); 260-261°C

安全信息

• 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: 26-36; 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-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (T); 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C6H5NO3

详细说明

Sigma Aldrich - 251054

包装
25, 100 g in poly bottle

Toronto Research Chemicals - H948725

A Nicotinic acid (N429250) analogue used as a growth factor in Erwinia amylovora growth (pear and apple blossoms).

参考文献

• Davis, A., et al.: Planta, 205, 305 (1998)
• Valls, F., et al.: J. Agric. Food Chem., 48, 3392 (1998)
• Gardener, M., et al.: J. Chem. Ecol., 2001, 27, 2545 (1998)