기본 정보
- 표준 SMILES
O=C(O)c1nccnc1C(=O)O- InChIKey
ZUCRGHABDDWQPY-UHFFFAOYSA-N- 분자식
- C6H4N2O4
- 평균 분자량
- 168.11 g/mol
- 단동위원소 질량
- 168.01710661
개요
has antimicrobial activity; structure in first source
이름 및 식별자
- 우선 이름
- 2,3-Pyrazinedicarboxylic acid
- IUPAC
- pyrazine-2,3-dicarboxylic acid
- 현지명
- 2,3-피라진디카르복시산
- 영어명
- 2,3-Pyrazinedicarboxylic acid
- 분자식
- C6H4N2O4
- 분자량
- 168.11
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
89-01-0- PubChem CID
- 66628
- DTXSID
DTXSID70237467- ChEMBL
CHEMBL2000672- UNII
- QNN35WOF29
- EC Number
- 201-875-3
- Nikkaji
- J60.120I
물성
구조 계산 물성
- XLogP
- -0.7
- 극성 표면적
- 100 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 184
물리화학적 성질
- 녹는점
- 188 °C · 188 °C (dec.) (lit.)
- 끓는 점
- 297.01 °C · 297.01°C (rough estimate)
- 밀도
- 1.6328 · 1.6328 (rough estimate)
- 굴절률
- 1.4738 · 1.4738 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 쉽게 용해됨
- 산도 계수 (pKa)
- 1.66 · 1.66±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 미색부터 옅은 갈색까지
- 수용성
- 녹는
- 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)
화학적 성질
white to pale brown crystalline powder
안전 및 규제
GHS 분류
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.
유해성 정보
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
안전 데이터
- wgk
- 3
- tsca
- N
- rtecs
- UQ2500000
- HS 번호
- 29339900
- risk_code
- 36/37/38-34-11
- hazard_code
- F,C
- safety_code
- 22-24/25-45-36/37/39-26-16
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2,3-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.
개요2,3-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].
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