化工社化工社 化学情報印刷レポート · 研究参考用
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
rac Atomoxetine · Methyl-(3-phenyl-3-o-tolyloxy-propyl)-amine · N-methyl-3-phenyl-3-(o-tolyloxy)-propylamine · N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine · Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)- · N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
識別子と物理属性
| CAS No. | 63940-51-2 |
|---|---|
| 分子式 | C17H21NO |
| 平均分子量 | 255.35 g/mol |
| 単同位体質量 | 255.16231429 g/mol |
| SMILES | CNCCC(Oc1ccccc1C)c1ccccc1 |
| InChIKey | VHGCDTVCOLNTBX-UHFFFAOYSA-N |
| PubChem CID | 6850813 |
| ChEMBL | CHEMBL299052 |
| EC No. | 691-644-7 |
| DTXSID | DTXSID10861048 |
化学・物理的性質
| XLogP | 3.7 |
|---|---|
| 極性表面積 | 21.3 |
| 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 | 6 |
| 重原子数 | 19 |
| 形式電荷 | 0 |
| 複雑度 | 237 |
| Kovats Retention Index | 1976.9 |
| 融点 | 174 °C |
| 沸点 | 389.0±37.0 °C(Predicted) |
| 密度 | 1.023±0.06 g/cm3(Predicted) |
| pKa（酸解離定数） | 10.15±0.10(Predicted) |
安全性と法規制
| GHS 分類 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P203, P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P354+P338, P316, P317, P318, P320, P321, P330, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 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. |
|---|---|
| 規制情報 | Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26066 |
| Hazard Classes and Categories | Acute Tox. 3 (100%)Eye Dam. 1 (100%)Acute Tox. 2 (100%)Repr. 2 (100%)Aquatic Chronic 2 (100%) |
| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H301 |
用途
使用
rac Atomoxetine is a compound active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.