化工社化工社 化学情報印刷レポート · 研究参考用
5-ヒドロキシ-2-メチルピリジン
5-ヒドロキシ-2-メチルピリジン · 6-メチル-3-ピリジンオール · 2-メチル-5-ヒドロキシピリジン · 2-メチルピリジン-5-オール · 6-メチルピリジン-3-オール · 3-ヒドロキシ-6-メチルピリジン · 6-メチル-3-ピリジノール · 5‐ヒドロキシ‐2‐メチルピリジン
識別子と物理属性
| CAS No. | 1121-78-4 |
|---|---|
| 分子式 | C6H7NO |
| 平均分子量 | 109.13 g/mol |
| 単同位体質量 | 109.05276385 g/mol |
| SMILES | Cc1ccc(O)cn1 |
| InChIKey | DHLUJPLHLZJUBW-UHFFFAOYSA-N |
| PubChem CID | 14275 |
| ChEMBL | CHEMBL134979 |
| EC No. | 214-337-8 |
| DTXSID | DTXSID4051580 |
| 現地名 | 5-ヒドロキシ-2-メチルピリジン |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 極性表面積 | 33.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 0 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 74 |
| Kovats Retention Index | 2430 |
| Collision Cross Section | 119.4 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID4051580]118.1 Ų [M+H]+ [CCS Type: DTIonization: APCI+120.4 Ų [M-H]- [CCS Type: DTIonization: ESI- |
| 融点 | 168-170 °C(lit.) |
| 沸点 | 204.59°C (rough estimate) |
| 密度 | 1.1143 (rough estimate) |
| 屈折率 | 1.5040 (estimate) |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 溶解度 | ジクロロメタン：可溶 |
| pKa（酸解離定数） | 9.49±0.10(Predicted) |
| 外観・状態 | 結晶性粉末 |
| 色 | ベージュからライトタン |
| BRN | 107077 |
| InChI | InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3 |
| InChIKey | DHLUJPLHLZJUBW-UHFFFAOYSA-N |
| SMILES | C1=NC(C)=CC=C1O |
| LogP（分配係数） | 0.418 (est) |
| CAS データベース | 1121-78-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Pyridinol, 6-methyl-(1121-78-4) |
化学的特性
beige to light tan crystalline powder
安全性と法規制
| GHS 分類 | DangerH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 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 | Acute Tox. 4 (88.9%)Skin Irrit. 2 (100%)Eye Dam. 1 (88.9%)Eye Irrit. 2 (11.1%)STOT SE 3 (97.8%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | UU7714900 |
| 毒性 | mouse,LD50,intraperitoneal,846mg/kg (846mg/kg),Toxicon. Vol. 23, Pg. 815, 1985. |
| 税関コード | 29333990 |
| 危険文句（R） | 22-37/38-41-40-36/37/38 |
| 化審法 | (5)-3689 |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-39-24/25-36-22 |
| 危険等級 | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
5-Hydroxy-2-methylpyridine was used as starting reagent for the synthesis of 5-[(4-methoxybenzyl)oxy]-2-pyridinecarbaldehyde. It was used in synthesis of [HNC6H6OH]2[Cu(NC5H5)4(NbOF5)2].It was used as ligand of a platinum complex which showed protein kinase inhibitory action at nanomolar levels. It forms a chiral pyridinium ionic liquid on reaction with L-menthol chloromethyl ether.