2,6-ピリジンジカルボン酸ジメチル
2,6-ピリジンジカルボン酸ジメチル · ピリジン-2,6-ジカルボン酸ジメチル · ジピコリン酸ジメチル · ピリジン-2,6-ニカルボン酸ジメチル · ジメチル 2,6-ピリジンジカルボキシラート · ピリジン-2,6-ジ(カルボン酸メチル) · 2,6-ジメチル ピリジン-2,6-ジカルボキシラート · DIMETHYL PYRIDINE-2,6-DICARBOXYLATE
識別子と物理属性
| CAS No. | 5453-67-8 |
|---|---|
| 分子式 | C9H9NO4 |
| 平均分子量 | 195.17 g/mol |
| 単同位体質量 | 195.05315777 g/mol |
| SMILES | COC(=O)c1cccc(C(=O)OC)n1 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| PubChem CID | 79549 |
| ChEMBL | CHEMBL72405 |
| EC No. | 226-697-3 |
| DTXSID | DTXSID40202940 |
| 現地名 | 2,6-ピリジンジカルボン酸ジメチル |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 65.5 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 4 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 207 |
| 融点 | 121-125 °C(lit.) |
| 沸点 | 100 °C(Press: 0.005 Torr) |
| 密度 | 1.231±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 溶解度 | クロロホルム水に可溶(14 g/L) (25°C)。クロロホルムに可溶。 |
| pKa（酸解離定数） | -0.46±0.10(Predicted) |
| 外観・状態 | 個体 |
| 色 | オフホワイト |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=NC(C(OC)=O)=CC=C1 |
| CAS データベース | 5453-67-8(CAS DataBase Reference) |
化学的特性
Off-White Solid
安全性と法規制
| GHS 分類 | DangerH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (90.9%)Eye Dam. 1 (90.9%)STOT SE 3 (90.9%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29333990 |
| 危険文句（R） | 37/38-41 |
| 危険表示 | Xi |
| 安全措置（S） | 26-39 |
| 危険等級 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
Dimethyl 2,6-pyridinedicarboxylate may be used in the synthesis of:ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivativesN,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione
一般的な説明
The standard molar enthalpy of formation for dimethyl 2,6-pyridinedicarboxylate (dimethylpyridine-2,6-dicarboxylate) has been calculated from the standard molar enthalpy of combustion, which was measured by a static bomb calorimeter.