2,6-Dimethoxypyridine-3-carboxylic acid
2,6-DIMETHOXYNICOTINIC ACID · Albb-006221 · 2,6-Dimethoxypyridine-3-carboxylic · 2,6-Dimethoxypyridine-3-carboxylicaci · 2,6-dimethoxypyridine-3-carboxylic acid · 3-Pyridinecarboxylic acid, 2,6-dimethoxy- · 2,6-Dimethoxypyridine-3-carboxylic acid 99% · 2,6-Dimethoxypyridine-3-carboxylic acid ISO 9001：2015 REACH
식별자 및 물리적 특성
| CAS No. | 16727-43-8 |
|---|---|
| 분자식 | C8H9NO4 |
| 평균 분자량 | 183.16 g/mol |
| 단동위원소 질량 | 183.05315777 g/mol |
| SMILES | COc1ccc(C(=O)O)c(OC)n1 |
| InChIKey | SDJQZCSCHUIITF-UHFFFAOYSA-N |
| PubChem CID | 853178 |
| ChEMBL | CHEMBL1388059 |
| EC No. | 605-471-1 |
| DTXSID | DTXSID10357411 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 68.7 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 185 |
| 용해도 | >27.5 [ug/mL] (The mean of the results at pH 7.4) |
| 녹는점 | 140-144 °C (lit.) |
| 끓는 점 | 293.1±35.0 °C(Predicted) |
| 밀도 | 1.279±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 3.63±0.10(Predicted) |
| 색상 | 흰색에서 연한 노란색 |
| InChI | 1S/C8H9NO4/c1-12-6-4-3-5(8(10)11)7(9-6)13-2/h3-4H,1-2H3,(H,10,11) |
| InChIKey | SDJQZCSCHUIITF-UHFFFAOYSA-N |
| SMILES | COc1ccc(C(O)=O)c(OC)n1 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2,6-Dimethoxypyridine-3-carboxylic acid (2,6-dimethoxynicotinic acid, DMPH) may be used in the preparation of novel benzothiazolo naphthyridone carboxylic acid derivatives. It may be used in the preparation of following complexes, via reaction with different precursors [Ti(η5-C5H5)2Cl2], [Ti(η5-C5H4Me)2Cl2], [Ti(η5-C5H4SiMe3)(η5-C5H5)Cl2], [Ti(η5-C5Me5)Cl3], SnMe3Cl and GatBu3:[Ti(η5-C5H5)2(DMP-κO)2][Ti(η5-C5H4Me)2(DMP-κO)2] [Ti(η5-C5H4SiMe3)(η5-C5H5)(DMP-κO)2[Ti(η5-C5Me5)(DMP-κ2O,O′)3] [SnMe3(μ-DMP-κO:κO′)]∞[GatBu2(μ-DMP-κO:κO′)]2
일반 설명
2,6-Dimethoxypyridine-3-carboxylic acid (2,6-Dimethoxynicotinic acid, DMNIH) is a piperidine derivative. It forms various organotin(IV) complexes and their antiproliferative action against pancreatic carcinoma (PANC-1), erythroleukemia (K562), and two glioblastoma multiform (U87 and LN-229) human cell lines has been evaluated.