pyridine-2,3-dicarboxylic acid

• ChemBase编号: 1567
• 分子式: C7H5NO4
• 平均质量: 167.1189
• 单一同位素质量: 167.02185765
• SMILES: OC(=O)c1cccnc1C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: GJAWHXHKYYXBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-2,3-dicarboxylic acid
• IUPAC传统名: pyridine-2,3-dicarboxylic acid; quinolinic acid
• 别名: 喹啉酸; 2,3-吡啶二甲酸; 吡啶-2,3-二甲酸; Pyridine-2,3-dicarboxylic acid; Quinolinic acid; 2,3-Pyridinedicarboxylic acid; 2,3-Pyridinedicarboxylic acid; Pyridine-2,3-dicarboxylic acid; Pyridine-2,3-dicarboxylic Acid; Pyridin-2,3-dicarbonsaeure; NSC 13127; NSC 18836; NSC 403247; 3,4-Pyridinedicarboxylic acid; CINCHOMERONIC ACID; 2,3-PYRIDINEDICARBOXYLIC ACID; Quinolinic Acid

登记号

• CAS号: 89-00-9; 490-11-9
• EC号: 201-874-8; 207-705-4
• MDL号: MFCD00006295
• Beilstein号: 137110
• 默克索引号: 148073
• PubChem SID: 24278005; 24853597; 160965024; 46505240
• PubChem CID: 1066
• CHEMBL: 286204
• 维基百科标题: Quinolinic_acid

理论计算性质

JChem

• Acid pKa: 0.2932245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5607035
• LogD (pH = 7.4): -5.385913
• Log P: -0.5431572
• 摩尔折射率: 38.0415 cm^3
• 极化性: 14.278031 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

ALOGPS 2.1

• Log P: 0.15
• LOG S: -1.61
• 溶解度: 4.07e+00 g/l

分子性质

理化性质

• 溶解度: 11 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; Dimethyl Sulfoxide
• 外观: White To Off-White Solid
• 熔点: ~185 °C (dec.); >190°C (dec); 185–190 °C (dec.); 188-190 °C (dec.)(lit.); ca 188°C(dec); ca 188°C dec.

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT
• RTECS编号: US7967250
• 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; 26-37
• TSCA收录: true; 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-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

药理学性质

• 相关基因信息: rat ... Gria1(50592), Grin2a(24409)

产品相关信息

• 纯度: ≥99.0% (T); 97%; 98%; 99%; 99-100%
• 级别: puriss.
• 燃烧残渣: ≤0.05%
• Empirical Formula (Hill Notation): C7H5NO4
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02150688

Crystalline
Purity: 97%

MP Biomedicals - 02150153

Crystalline
Purity: 99-100%
Inhibits glucose synthesis.

MP Biomedicals - 05217635

MP Biomedicals Rare Chemical collection

DrugBank - DB01796

• Drug Groups: experimental
• Description: A metabolite of tryptophan with a possible role in neurodegenerative disorders. Elevated CSF levels of quinolinic acid are correlated with the severity of neuropsychological deficits in patients who have AIDS. [PubChem]

Toronto Research Chemicals - P991630

An inhibitor of glucose synthesis.

Sigma Aldrich - P63204

包装
25, 100 g in poly bottle
Application
抑制葡萄糖合成。?1
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P63204.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Martirosyan, A., et al.: Biochem. Pharmacol., 68, 1729 (2004)