다이피콜린산
다이피콜린산 · 다이피콜린산(DIPICOLINICACID) · 2,6-다이카복시피리딘 · DIPICOLINIC ACID · PYRIDINE-2,6-DICARBOXYLIC ACID · 2,6-PYRIDINEDICARBOXYLIC ACID · 2,6-DIPICOLINIC ACID · dipicolinic
식별자 및 물리적 특성
| CAS No. | 499-83-2 |
|---|---|
| 분자식 | C7H5NO4 |
| 평균 분자량 | 167.12 g/mol |
| 단동위원소 질량 | 167.02185764 g/mol |
| SMILES | O=C(O)c1cccc(C(=O)O)n1 |
| InChIKey | WJJMNDUMQPNECX-UHFFFAOYSA-N |
| PubChem CID | 10367 |
| ChEMBL | CHEMBL284104 |
| ChEBI | CHEBI:46837 |
| EC No. | 207-894-3 |
| DTXSID | DTXSID7022043 |
| 현지명 | 다이피콜린산 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 87.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 184 |
| 용해도 | 5 mg/mL at 25 °CH2O: 1%, 투명 |
| 녹는점 | 252 °C248-250 °C (dec.)(lit.) |
| 증기압 | 0.0000061 [mmHg]<0.01 hPa (20 °C) |
| Physical Description | White crystalline powder[Alfa Aesar MSDS]Solid |
| 끓는 점 | 295.67°C (rough estimate) |
| 밀도 | 1.5216 (rough estimate) |
| 굴절률 | 1.6280 (estimate) |
| 인화점 | 188 °C |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 2.16(at 25℃) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 하얀색 |
| pH | 2.0 (5g/l, H2O, 20℃) |
| 용해도 | 5g/L(20℃) |
| BRN | 131629 |
| 화장품 원료 기능 | 킬레이팅 |
| 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 |
| SMILES | OC(=O)c1cccc(n1)C(O)=O |
| LogP(분배 계수) | 0.3 at 25℃ and pH1.8 |
| NIST | 2,6-Pyridinedicarboxylic acid(499-83-2) |
| EPA | 2,6-Pyridinedicarboxylic acid (499-83-2) |
화학적 성질
White crystalline powder. Insoluble in ethanol.
안전 및 규제
| GHS 분류 | DangerH314 (42.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (57.1%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (48.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (52.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (99.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 273 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: 2,6-Pyridinedicarboxylic acidStatus: Active Update: 02-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/24614Dipicolinic acid: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A skin and strong eye irritant[Alfa Aesar MSDS] See Pyridine and Picolinic acid. |
| Hazard Classes and Categories | Skin Corr. 1B (42.9%)Skin Irrit. 2 (57.1%)Eye Dam. 1 (48.4%)Eye Irrit. 2A (52.4%)STOT SE 3 (99.6%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 독성 | LD50 orally in Rabbit: 10500 mg/kg |
| 관세 코드 | 29333999 |
| 위험 문구(R) | 36/37/38-37/38-36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25-37 |
| 위험 등급 | IRRITANTEye Dam. 1Skin Corr. 1BSTOT SE 3 |
| 기존화학 물질 | KE-29940 |
| 자연 발화 온도 | 620 °C |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
개요
2,6-Pyridinedicarboxylic acid (PDCA) contains two carboxylic groups on each side of the pyridine ring. Both groups form rigid 120° angles with the pyridine. Carboxylic functionality could be complex and bind with metals under certain conditions. Numerous metalorganic frameworks, metal complexes, drugs, and CPs based on PDCA were developed for applications related to gas storage, separation, catalysis, magnetism, and sensing[1]. Shao et al. researched the solubility of PDCA in methanol, ethanol, n-propanol, isopropanol, THF, 1,4-dioxane, acetic acid, formic acid, acetonitrile, ethyl acetate, and toluene. They found that PDCA solubility was the highest in methanol but the lowest in acetonitrile.
일반 설명
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.
제조 및 합성 방법
제조 방법
pyridine-2,6-dicarboxylic acid was synthesized by hydrolyzing of ester prepared by coupling of diethyl 4-hydroxypyridine-2,6-dicarboxylate to bis-halohydrocarbon or bis-halide.Synthesis of Novel Derivatives of Pyridine‐2,6‐dicarboxylic Acid