5-hydroxypyridine-3-carboxylic acid

• ChemBase编号: 11242
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: c1(C(=O)O)cc(cnc1)O
• Canonical SMILES: Oc1cncc(c1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
• InChIKey: ATTDCVLRGFEHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxypyridine-3-carboxylic acid
• IUPAC传统名: 5-hydroxypyridine-3-carboxylic acid
• 别名: 5-羟基吡啶-3-羧酸; 5-羟基烟酸; 5-Hydroxy-3-pyridinecarboxylic Acid; 5-Hydroxy Nicotinic Acid; 5-Hydroxynicotinic acid; 5-Hydroxynicotinic acid; 5-Hydroxypyridine-3-carboxylic acid; 3-Carboxy-5-hydroxypyridine; 5-Hydroxynicotinic acid 97%; 5-hydroxypyridine-3-carboxylic acid

登记号

• CAS号: 27828-71-3
• EC号: 000-000-0
• MDL号: MFCD00129117
• Beilstein号: 115847
• PubChem SID: 160974549
• PubChem CID: 34037

理论计算性质

• Acid pKa: 2.7982795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6491885
• LogD (pH = 7.4): -3.1893551
• Log P: -0.5891709
• 摩尔折射率: 33.1382 cm^3
• 极化性: 12.464852 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

• 熔点: >300°C; 300-304°C
• 疏水性(logP): 1.138

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• RTECS编号: QT1757500
• 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; 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: ≥96.5% (HPLC); 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H5NO3

详细说明

Sigma Aldrich - 672742

包装
1, 5 g in poly bottle

Toronto Research Chemicals - H948565

A nicotinic acid analog with potential inhibitory effect on the metabolism nicotinic acid by human platelets. Used in the investigation of the hydroxylation mechanism of the flaovoprotein 2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase (MHPCO).

参考文献

• Gaut, Z.N. et al.: Biochim. Biophys. Acta, Gen. Sub., 201, 216 (1970)
• Chaiyen, P. et al.: Biochem., 43, 3933 (1970)
• Tian, B. et al.: Chem. Eur. J., 16, 2557 (1970)