2,3-피라진디카르복시산
2,3-피라진디카르복시산 · 2,3-피라진다이카복실산 · PYRAZINE-2,3-DICARBOXYLIC ACID · pyrazine-2,3-dicarboxylate · Pyrazine-2 · AKOS BBS-00001996 · IFLAB-BB F2124-0042 · RARECHEM AL BO 1311
식별자 및 물리적 특성
| CAS No. | 89-01-0 |
|---|---|
| 분자식 | C6H4N2O4 |
| 평균 분자량 | 168.11 g/mol |
| 단동위원소 질량 | 168.01710661 g/mol |
| SMILES | O=C(O)c1nccnc1C(=O)O |
| InChIKey | ZUCRGHABDDWQPY-UHFFFAOYSA-N |
| PubChem CID | 66628 |
| ChEMBL | CHEMBL2000672 |
| EC No. | 201-875-3 |
| DTXSID | DTXSID70237467 |
| 현지명 | 2,3-피라진디카르복시산 |
화학 및 물리적 성질
| XLogP | -0.7 |
|---|---|
| 극성 표면적 | 100 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 184 |
| 녹는점 | 188 °C (dec.) (lit.) |
| 끓는 점 | 297.01°C (rough estimate) |
| 밀도 | 1.6328 (rough estimate) |
| 굴절률 | 1.4738 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 쉽게 용해됨 |
| pKa(산도 계수) | 1.66±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 미색부터 옅은 갈색까지 |
| 용해도 | 녹는 |
| Merck | 14,7958 |
| BRN | 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(분배 계수) | -1.257 (est) |
화학적 성질
white to pale brown crystalline powder
안전 및 규제
| GHS 분류 | DangerH315 (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. |
|---|---|
| 규제 정보 | Chemical: 2,3-Pyrazinedicarboxylic acidStatus: Active Update: 12-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/197782,3-Pyrazinedicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (60%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | N |
| RTECS 번호 | UQ2500000 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38-34-11 |
| 위험 표시 | F,C |
| 안전 문구(S) | 22-24/25-45-36/37/39-26-16 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
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.
개요
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].