ホモベラトリルアミン
ホモベラトリルアミン · 3,4-ジメトキシベンゼンエタンアミン · 2-(3,4-ジメトキシフェニル)エタンアミン · 2-(3,4-ジメトキシフェニル)エチルアミン · O,O'-ジメチルドーパミン · 1,2-ジメトキシ-4-(2-アミノエチル)ベンゼン · 3,4-ジメトキシフェネチルアミン · 2（3，4ジメトキシフェニル）エチルアミン
識別子と物理属性
| CAS No. | 120-20-7 |
|---|---|
| 分子式 | C10H15NO2 |
| 平均分子量 | 181.23 g/mol |
| 単同位体質量 | 181.11027872 g/mol |
| SMILES | COc1ccc(CCN)cc1OC |
| InChIKey | ANOUKFYBOAKOIR-UHFFFAOYSA-N |
| PubChem CID | 8421 |
| ChEMBL | CHEMBL26019 |
| ChEBI | CHEBI:136995 |
| EC No. | 204-376-9 |
| DTXSID | DTXSID8059506 |
| 現地名 | ホモベラトリルアミン |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 極性表面積 | 44.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 4 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 141 |
| 物質分類 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| 医薬品 | DEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (H)Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
| LogP（分配係数） | 0.77 |
| 溶解度 | 24.8 [ug/mL] (The mean of the results at pH 7.4)クロロホルム（微量）、メタノール（微量）溶ける |
| 沸点 | 163 - 165 °C188 °C15 mm Hg(lit.) |
| 蒸気圧 | 0.00261 [mmHg]0.348-0.348Pa at 25℃ |
| Physical Description | Colorless liquid with an amine-like odor[Alfa Aesar MSDS]Solid |
| 融点 | 12-15 °C |
| 密度 | 1.074 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.546(lit.) |
| 引火点 | >230 °F |
| 貯蔵条件 | Refrigerator |
| pKa（酸解離定数） | 9.74±0.10(Predicted) |
| 外観・状態 | 粘性液体 |
| 比重 | 1.10 |
| 色 | 澄んだ薄黄色～オレンジ色またはわずかに茶色がかった色 |
| pH | 11.4 (100g/l, H2O, 20℃) |
| 爆発限界 | 0.1-1.7%(V) |
| InChI | 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3 |
| InChIKey | ANOUKFYBOAKOIR-UHFFFAOYSA-N |
| SMILES | COc1ccc(CCN)cc1OC |
| LogP（分配係数） | 0.77 |
| CAS データベース | 120-20-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzeneethanamine, 3,4-dimethoxy-(120-20-7) |
| EPAの化学物質情報 | Benzeneethanamine, 3,4-dimethoxy- (120-20-7) |
化学的特性
3,4-Dimethoxyphenethylamine is clear yellowish oil
安全性と法規制
| GHS 分類 | DangerH302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 203 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzeneethanamine, 3,4-dimethoxy-Status: Active Update: 26-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/224672-(3,4-Dimethoxyphenyl) ethylamine: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestionToxic by inhalation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (99.5%) |
| 有害作用 | Dermatotoxin - Skin burns. |
| Toxicity Data | LC50 (rat) > 5,500 mg/m3/4hr |
| F | 10 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | SH2300000 |
| 輸送番号（UN） | UN 2735 |
| 毒性 | mouse,LD50,intraperitoneal,181mg/kg (181mg/kg),Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977. |
| 税関コード | 29222900 |
| 危険文句（R） | 22-36/37/38 |
| 化審法 | (3)-742 |
| 消防法 | 危-4-3-III |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | 8Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1B |
| 包装等級 | III |
| 貯蔵分類 | 10 - Combustible liquids |
用途
用途
有機合成原料。
天然物の起源
3,4-Dimethoxyphenethylamine is a natural product found in Pilosocereus leucocephalus, Vachellia rigidula, and Ototropis elegans with data available.
使用
3,4-Dimethoxyphenethylamine is a methylated metabolite of Dopamine (D533780); a potent inhibitor of brain mitochondrial respiration used in Parkinson’s disease studies.
製法・合成法
純化方法
Purify the amine by fractionation through an efficient column in an inert atmosphere as it is a relatively strong base. [Horner & Sturm Justus Liebigs Ann Chem 608 12819 1957, Jung et al. J Am Chem Soc 75 4664 1953.] The hydrochloride has m 152o, 154o, 156o (from EtOH, Me2CO or EtOH/Et2O), the picrate has m 165-167o(dec), and the 4-nitrobenzoyl derivative has m 147o [Buck J Am Chem Soc 55 2593 1933]. [Beilstein 13 H 800, 13 IV 2604.]