pyridine-2,4-dicarboxylic acid

• ChemBase编号: 154657
• 分子式: C7H5NO4
• 平均质量: 167.1189
• 单一同位素质量: 167.02185765
• SMILES: c1cnc(cc1C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: MJIVRKPEXXHNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-2,4-dicarboxylic acid
• IUPAC传统名: pyridine-2,4-dicarboxylic acid; 2,4-pyridinedicarboxylic acid
• 别名: 2,4-吡啶二羧酸; 吡啶-2,4-二羧酸水合物; 2,4-Pyridinedicarboxylic acid; Lutidinic acid; Lutidinic acid; 2,4-Pyridinedicarboxylic acid; pyridine-2,4-dicarboxylic acid; Pyridine-2,4-dicarboxylic acid

登记号

• CAS号: 499-80-9
• EC号: 207-892-2
• MDL号: MFCD00006296; MFCD00149413
• Beilstein号: 131631
• PubChem SID: 162248795
• PubChem CID: 10365

理论计算性质

• Acid pKa: 3.180665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3716452
• LogD (pH = 7.4): -6.2329383
• Log P: 0.45658952
• 摩尔折射率: 38.0415 cm^3
• 极化性: 14.275565 Å^3
• 极化表面积: 87.49 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

• 熔点: ca 245°C dec.
• 疏水性(logP): 1.203

安全信息

• 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: 是
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A

药理学性质

• 生物活性机理: Peptide hydrolase inhibitor

产品相关信息

• 纯度: ≥98.0%; 95%; 98%, may cont. up to ca 10% water; 98.0-102.0% (T)
• 应用领域: Antiviral agent
• Empirical Formula (Hill Notation): C7H5NO4

详细说明

Sigma Aldrich - 04473

Application
2,4-Pyridinedicarboxylic acid is an in vitro and in cell inhibitor, as well as a known inhibitor of the histone lysine demethylases. 2,4-Pyridinedicarboxylic acid has been used in a study to determine that ruthenium(II) complexes exert antimetastatic effects on several tumor cell lines in vitro, achieved mostly by the effect on cell adhesion, migration and angiogenesis. . 2,4-Pyridinedicarboxylic acid has been used in a study to develop an assay that represents the first report of a RapidFire mass spectrometery assay for an epigenetics target.

参考文献

• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 790D, (ir)
• Aldrich Library of NMR Spectra, 9, 45A, (pmr)
• Jerchel, D. et al., Annalen, 1958, 613, 153, (synth)
• Lukes, R. et al., Coll. Czech. Chem. Comm., 1961, 26, 2727, (synth)
• Oliveto, E.P., Chem. Heterocycl. Compd., (Part 3), 1962, 14, 179, (bibl)
• Pollak, P.I. et al., Chem. Heterocycl. Compd., Suppl. 3, 1974, 14, (bibl)