基本情報
- 標準SMILES
O=C(O)c1nccnc1C(=O)O- InChIKey
ZUCRGHABDDWQPY-UHFFFAOYSA-N- 分子式
- C6H4N2O4
- 平均分子量
- 168.11 g/mol
- 単同位体質量
- 168.01710661
概要
has antimicrobial activity; structure in first source
名称と識別子
- 優先名称
- 2,3-Pyrazinedicarboxylic acid
- IUPAC
- pyrazine-2,3-dicarboxylic acid
- 現地名
- 2,3-ピラジンジカルボン酸
- 英語名
- 2,3-Pyrazinedicarboxylic acid
- 分子式
- C6H4N2O4
- 分子量
- 168.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
89-01-0- PubChem CID
- 66628
- DTXSID
DTXSID70237467- ChEMBL
CHEMBL2000672- UNII
- QNN35WOF29
- EC Number
- 201-875-3
- Nikkaji
- J60.120I
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 100 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 184
物理化学的性質
- 融点
- 188 °C · 188 °C (dec.) (lit.)
- 沸点
- 297.01 °C · 297.01°C (rough estimate)
- 比重(密度)
- 1.6328 · 1.6328 (rough estimate)
- 屈折率
- 1.4738 · 1.4738 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 溶ける
- 酸解離定数(Pka)
- 1.66 · 1.66±0.10(Predicted)
- 外見
- 個体
- 色
- オフホワイトからペールブラウン
- 水溶解度
- 溶ける
- Merck
- 14 · 14,7958
- BRN
- 147982 · 147982
- InChI
- 1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)
- InChIKey
- ZUCRGHABDDWQPY-UHFFFAOYSA-N
- SMILES
- OC(=O)c1nccnc1C(O)=O
- LogP
- -1.257 · -1.257 (est)
- CAS データベース
- 89 · 89-01-0(CAS DataBase Reference)
化学的性質
化学的特性white to pale brown crystalline powder
安全と法規制
GHS分類
GHS Classification
Danger
H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 20 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2,3-Pyrazinedicarboxylic acid
Status: Active Update: 12-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19778
2,3-Pyrazinedicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- N
- rtecs
- UQ2500000
- hs_code
- 29339900
- risk_code
- 36/37/38-34-11
- 化審法
- (9)-1010
- hazard_code
- F,C
- safety_code
- 22-24/25-45-36/37/39-26-16
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用2,3-Pyrazinedicarboxylic Acid has been found to exhibit antifungal and antibacterial acitivity. It has also been used as a reagent in the preparation of transition metal pyrazinedicarboxylate complexes.
説明2,3-Pyrazinedicarboxylic acid is an antibacterial compound, and its anions have been of great interest in coordination and supra-molecular chemistry as they generally tend to react with metal salts to yield insoluble polynuclear materials. Its anion has been shown to have critical applications in crystal engineering because of the crystal formation of 2,3-Pyrazinedicarboxylic acid with creatinine and 2-amino-4-hydroxy-6-methylpyrimidine. 2,3-Pyrazinedicarboxylic acid (pzdc) is a dicarboxylate ligand. This compound could bridge two neighboring metal atoms to form a 1D chain in complexes. The pzdc ligands also could coordinate with the central Nd(III) atoms in bridging tetradentate, hexadentate, or heptadentate modes. 2,3-pyrazinedicarboxylic acid (pzdc) and neodymium nitrate could synthesize the coordination polymer [Nd2(pzdc)3(H2O)]n·nH2O (complex I) with a three-dimensional framework through hydrothermal synthesis[1-4].
調製方法
純化方法Crystallise the dicarboxylic acid from water and dry it at 100o. The dimethyl ester has m 62-63o (from Et2O or Et2O/pet ether). [Beilstein 25 H 168, 25 II 164, 25 III/IV 1064.]
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上流原料
下流製品
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