識別子と物理属性
| CAS No. | 58-28-6 |
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| 分子式 | C18H23ClN2 |
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| 平均分子量 | 302.8 g/mol |
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| 単同位体質量 | 302.15497642 g/mol |
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| SMILES | CNCCCN1c2ccccc2CCc2ccccc21.Cl |
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| InChIKey | XAEWZDYWZHIUCT-UHFFFAOYSA-N |
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| PubChem CID | 65327 |
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| ChEMBL | CHEMBL1696 |
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| EC No. | 200-373-1 |
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| DTXSID | DTXSID9046942 |
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化学・物理的性質
| 極性表面積 | 15.3 |
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| 水素結合供与体数 | 2 |
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| 水素結合受容体数 | 2 |
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| 回転可能結合数 | 4 |
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| 重原子数 | 21 |
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| 形式電荷 | 0 |
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| 複雑度 | 267 |
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| 溶解度 | >45.4 [ug/mL] (The mean of the results at pH 7.4) |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Collision Cross Section | 162.1 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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安全性と法規制
| GHS 分類 | DangerH302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/213405H-Dibenzb,fazepine-5-propanamine, 10,11-dihydro-N-methyl-, monohydrochloride: Does not have an individual approval but may be used under an appropriate group standard |
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| その他の安全情報 | IMAP assessments - 5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-, monohydrochloride: Human health tier I assessment |
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| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
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| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Desipramine hydrochlorideAmbiguous-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
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