化工社化工社 化学情報印刷レポート · 研究参考用
3-メトキシベンズアミド
3-メトキシベンズアミド · M-メトキシベンズアミド · 3-メトキシベンズアミド, 97% · 3-MBA · 3-ANISAMIDE · M-ANISAMIDE · 3-methoxy-benzamid · M-METHOXYBENZAMIDE
識別子と物理属性
| CAS No. | 5813-86-5 |
|---|---|
| 分子式 | C8H9NO2 |
| 平均分子量 | 151.16 g/mol |
| 単同位体質量 | 151.06332853 g/mol |
| SMILES | COc1cccc(C(N)=O)c1 |
| InChIKey | VKPLPDIMEREJJF-UHFFFAOYSA-N |
| PubChem CID | 98487 |
| ChEMBL | CHEMBL123978 |
| EC No. | 227-379-7 |
| DTXSID | DTXSID00206848 |
| 現地名 | 3-メトキシベンズアミド |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 52.3 |
| 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 | 2 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 147 |
| Kovats Retention Index | 1581 |
| 融点 | 132.5-135.5 °C (lit.) |
| 沸点 | 280.0±23.0 °C(Predicted) |
| 密度 | 1.143±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:1): 0.50 mg/ml,Ethanol: 1 mg/ml水に溶ける。 |
| 外観・状態 | A crystalline solid |
| pKa（酸解離定数） | 15.81±0.50(Predicted) |
| 色 | White to off-white |
| BRN | 2206857 |
| InChI | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) |
| InChIKey | VKPLPDIMEREJJF-UHFFFAOYSA-N |
| SMILES | C(N)(=O)C1=CC=CC(OC)=C1 |
| CAS データベース | 5813-86-5(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (80%): 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 5 reports by companies from 2 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 (100%)Eye Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | CV5463333 |
| 税関コード | 2924297099 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
3-Methoxybenzamide is act as an inhibitor of ADP-ribosyltransferase. It is also a weak inhibitor of the essential bacterial cell division protein FtsZ. Alkyl derivatives of 3-Methoxybenzamide are potent antistaphylococcal compounds with suboptimal drug-like properties.