pyridine-2,6-dicarboxylic acid

• ChemBase编号: 3877
• 分子式: C7H5NO4
• 平均质量: 167.1189
• 单一同位素质量: 167.02185765
• SMILES: OC(=O)c1cccc(n1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: WJJMNDUMQPNECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyridine-2,6-dicarboxylic acid
• IUPAC传统名: dipicolinic acid; pyridine-2,6-dicarboxylic acid
• 别名: 吡啶二羧酸 溶液; 2,6-吡啶二羧酸 溶液; 皮考啉二酸; 吡啶-2,6-二羧酸; Dipicolinic acid solution; 2,6-Pyridinedicarboxylic acid solution; DPA; DPAc; Dipicolinic acid; 2,6-Pyridinedicarboxylic acid; 2,6-Pyridinedicarboxylic acid; 2,6-Dipicolinic acid; Pyridine-2,6-dicarboxylic acid 98%; Pyridine-2,6-dicarboxylic acid; 2,6-Pyridinedicarboxylic acid; Dipicolinic Acid; 2,6-DIPICOLINIC ACID; Dipicolinic acid; Pyridine-2,6-dicarboxylic acid

登记号

• CAS号: 499-83-2
• EC号: 207-894-3
• MDL号: MFCD00006299
• Beilstein号: 131629
• PubChem SID: 160967313; 24898760; 46505713; 24845253; 24888041
• PubChem CID: 10367
• CHEBI ID: 46837
• CHEMBL: 284104
• Chemspider ID: 9940
• DrugBank ID: DB04267
• 维基百科标题: Dipicolinic_acid

理论计算性质

JChem

• Acid pKa: 3.2406654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9179487
• LogD (pH = 7.4): -5.812063
• Log P: 0.84243983
• 摩尔折射率: 37.6695 cm^3
• 极化性: 14.280827 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: 0.54
• LOG S: -1.68
• 溶解度: 3.46e+00 g/l

分子性质

理化性质

• 溶解度: H2O: soluble1%, clear
• 熔点: 238-239°C; 248-250 °C; 248-250 °C (dec.)(lit.); ca 245°C dec.; ca 249°C(dec)
• 闪点: 188 °C; 188°C; 188°C(370°F); 370.4 °F

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: 2; 3
• 危险公开号: 36/37/38; R36/37/38
• 安全公开号: 26-36; 26-37; S26 S36
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: Irritant (Xi)
• 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; Eyeshields, Gloves

药理学性质

• 生物活性机理: Glutamate synapses blocker; Inhibitor of DPA synthesis

产品相关信息

• 纯度: ≥98.0% (T); ≥99.5% (T); 98%; 99%
• 浓度: 0.02 M C7H5NO4 in H2O (0.04N)
• 级别: for ion chromatography; purum
• 痕量阳离子: Al: ≤5 mg/kg; Ba: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤2 mg/kg; K: ≤100 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: phosphate (PO43-): ≤5 mg/kg
• 生物来源: Occurs in bacterial spores
• 应用领域: Antibacterial agent
• Empirical Formula (Hill Notation): C7H5NO4

详细说明

MP Biomedicals - 05206259

MP Biomedicals Rare Chemical collection

DrugBank - DB04267

Drug information: experimental

Sigma Aldrich - P63808

包装
25, 100, 500 g in poly bottle
Application
用于制备二吡啶甲酸配位的镧系元素1和过渡金属2络合物。

Sigma Aldrich - 50972

General description
This certified eluent concentrate for ion chromatography is traceable by potentiometric titration to NIST Standard Reference Material. It is certified in accordance with ISO Guide 31. All details about exact content, uncertainty, traceability and expiry date are described in the certificate.Download at: http://www.sigma-aldrich.com.
Preparation Note
由2,6-吡啶二羧酸和高纯水（18.2MΩ， 0.2μm 膜过滤）配制而成

参考文献

• Brown, E.V. et al., J. Het. Chem., 1971, 8, 189-192, (ms)
• Takusagawa, F. et al., Bull. Chem. Soc. Jpn., 1973, 46, 2020-2027, (cryst struct)
• Marangoni, G. et al., Talanta, 1973, 20, 1217-1220, (detn, U)
• Pollak, P.I. et al., Chem. Heterocycl. Compd., Suppl. 3, 1974, 14, 257-330, (bibl)
• Iovel, I. et al., Synth. Commun., 1992, 22, 2691-2696, (synth, biol)
• Encyclopedia of Food and Color Additives, (ed. Burdock, G.A.), CRC Press, 1997, 2388
• Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 791D; 795D
• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 327B; 334A; 337B, (nmr)
• Black, G. et al., J.O.C., 1949, 14, 14-21, (synth)
• Biemann, K. et al., J.A.C.S., 1957, 79, 5558-5564, (synth, ir)
• Hartkamp, H., Fresenius' Z. Anal. Chem., 1961, 184, 98-107; 1962, 187, 16-29; 1964, 199, 183-196, (detn, Ag, Mn, Cr)
• Pearse, G.A., Anal. Chem., 1962, 34, 536-537, (detn, V)
• Oliveto, E.P., Chem. Heterocycl. Compd., (Part 3), 1962, 14, 179-346, (bibl)
• Den Boef, G., Fresenius' Z. Anal. Chem., 1964, 199, 348-352, (detn, Cr)
• Bodalski, R. et al., Pol. J. Chem. (Rocz. Chem.), 1964, 38, 1337; CA, 62, 1627, (synth)