2,3,4-トリメトキシベンズアルデヒド
2,3,4-トリメトキシベンズアルデヒド · 2,3,4-トリメトキシベンゼンカルボアルデヒド · 2，3，4トリメトキシベンズアルデハイド · 2,3,4‐トリメトキシベンズアルデヒド · TriMetazidine EP IMpurity-C · Benzaldehyde, 2,3,4-trimethoxy- · 2,3,4-TMB · AKOS BBS-00003174
識別子と物理属性
| CAS No. | 2103-57-3 |
|---|---|
| 分子式 | C10H12O4 |
| 平均分子量 | 196.2 g/mol |
| 単同位体質量 | 196.07355886 g/mol |
| SMILES | COc1ccc(C=O)c(OC)c1OC |
| InChIKey | UCTUXUGXIFRVGX-UHFFFAOYSA-N |
| PubChem CID | 75006 |
| EC No. | 218-271-0 |
| DTXSID | DTXSID6062179 |
| 現地名 | 2,3,4-トリメトキシベンズアルデヒド |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 44.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 4 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 183 |
| 物質分類 | Other Classes -> Benzaldehydes |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | White to off-white powder[Acros Organics MSDS] |
| 融点 | 38-40 °C(lit.) |
| 沸点 | 168-170 °C12 mm Hg(lit.) |
| 密度 | 1.2166 (rough estimate) |
| 屈折率 | n20/D 1.5547(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Inert atmosphere,2-8°C |
| 溶解度 | メタノール: 0.1 g/mL、透明 |
| 外観・状態 | 結晶または結晶性粉末 |
| 色 | 白色～淡黄色 |
| BRN | 981091 |
| InChI | InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3 |
| InChIKey | UCTUXUGXIFRVGX-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(OC)C(OC)=C1OC |
| CAS データベース | 2103-57-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzaldehyde, 2,3,4-trimethoxy-(2103-57-3) |
| EPAの化学物質情報 | Benzaldehyde, 2,3,4-trimethoxy- (2103-57-3) |
化学的特性
white to light yellow crystals or cryst. powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 41.7% (5 of 12) of reports.WarningH315 (58.3%): 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 12 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzaldehyde, 2,3,4-trimethoxy-Status: Active Update: 09-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24773Benzaldehyde, 2,3,4-trimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (58.3%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29124900 |
| 危険文句（R） | 36/37/38-34 |
| 危険表示 | Xi,C |
| hazard_note | Irritant |
| 安全措置（S） | 22-24/25-45-36/37/39-27-26 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
医薬品の合成原料。
説明
2,3,4-Trimethoxybenzaldehyde is a white crystalline powder, and the chemical formula is C 10H 12O 4; the molecular weight is 196.2; the fusing point is 38-40 degrees, and is a kind of important medicine intermediate; it is mainly used in new type drug Ca2+ Synthesizing of channel blocker. The alternative cerebral arteries that are used for this medicine reduce the headache incidence, mainly for the preparation of the intermediate of trimetazidine.
使用
2,3,4-Trimethoxybenzaldehyde is a trimethoxylated aromatic aldehyde. 2,3,4-Trimethoxybenzaldehyde is an Impurity of the anti-anginal drug Trimetazidine (T795610).
製法・合成法
純化方法
The reference substance of 2,3,4-trimethoxybenzaldehyde was prepared from an industrial grade product of 2,3,4-trimethoxybenzaldehyde by NaHSO3 addition reaction followed by re-crystallization in ethanol.