4,6-ジメチル-2-ヒドロキシピリミジン
4,6-ジメチル-2-ヒドロキシピリミジン · 4,6-ジメチル-2(1H)-ピリミジノン · 4,6-ジメチルピリミジン-2(1H)-オン · 2-ヒドロキシ-4,6-ジメチルピリミジン · 4,6-ジメチル-2(1H)-ピリミドン · 4,6-ジメチル-2-ピリミジノール · 4,6-ジメチルピリミジン-2-オール · 4,6-DIMETHYLPYRIMIDIN-2-OL
識別子と物理属性
| CAS No. | 108-79-2 |
|---|---|
| 分子式 | C6H8N2O |
| 平均分子量 | 124.143 g/mol |
| 単同位体質量 | 124.06366288 g/mol |
| SMILES | Cc1cc(C)[nH]c(=O)n1 |
| InChIKey | WHEQVHAIRSPYDK-UHFFFAOYSA-N |
| PubChem CID | 9508 |
| ChEMBL | CHEMBL3706457 |
| EC No. | 203-617-5 |
| DTXSID | DTXSID5043762 |
| 現地名 | 4,6-ジメチル-2-ヒドロキシピリミジン |
化学・物理的性質
| XLogP | 0 |
|---|---|
| 極性表面積 | 41.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 203 |
| 融点 | 201-205 °C |
| 沸点 | 230.92°C (rough estimate) |
| 密度 | 1.1683 (rough estimate) |
| 屈折率 | 1.5378 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | DMSO（微量）、メタノール（微量） |
| pKa（酸解離定数） | 10.34±0.10(Predicted) |
| 外観・状態 | 個体 |
| 色 | オフホワイトからペールイエロー |
| CAS データベース | 108-79-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 4,6-Dimethyl-2-pyrimidinol(108-79-2) |
| EPAの化学物質情報 | 2(1H)-Pyrimidinone, 4,6-dimethyl- (108-79-2) |
化学的特性
Off-white, light yellow to pink crystalline powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.WarningH315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 6 reports by companies.There are 2 notifications provided by 5 of 6 reports by companies with hazard statement code(s).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. |
|---|---|
| 規制情報 | Chemical: 2(1H)-Pyrimidinone, 4,6-dimethyl-Regulation (EC) No 1831/2003 (amended) |
| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (83.3%)Eye Irrit. 2 (83.3%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29335990 |
| 危険文句（R） | 36/37/38 |
| 化審法 | (9)-2245 |
| 危険表示 | Xi |
| 安全措置（S） | 24/25-45-37-28 |
| 危険等級 | IRRITANT |
用途
説明
4,6-Dimethyl-2-hydroxypyrimidine (4,6-DHP) is a synthetic pyrimidine analogue classified as a functional nutritional compound[6]. The hydrochloride salt serves as a precursor for synthesizing 4,6-dimethyl-2-chloropyrimidine via reaction with phosphorus oxychloride[4]. It acts as a ligand in coordination chemistry, reacting with copper(II) perchlorate in aqueous ammonia to form [(NH3)2Cu(dmpymo)](ClO4)·2H2O, and with palladium complexes to yield [(dach)Pd(2-dmpymo)]4(NO3)4[5][7].
使用
4,6-Dimethyl-2-hydroxypyrimidine is a component of Nicarbazine (N394530), a coccidiostat, which is an antiprotozoal agent that acts upon Coccidia parasites.
製法・合成法
純化方法
Crystallise the pyrimidine from absolute EtOH (charcoal). [Beilstein 24/2 V 138.]