식별자 및 물리적 특성
| CAS No. | 58-28-6 |
|---|
| 분자식 | C18H23ClN2 |
|---|
| 평균 분자량 | 302.8 g/mol |
|---|
| 단동위원소 질량 | 302.15497642 g/mol |
|---|
| SMILES | CNCCCN1c2ccccc2CCc2ccccc21.Cl |
|---|
| InChIKey | XAEWZDYWZHIUCT-UHFFFAOYSA-N |
|---|
| PubChem CID | 65327 |
|---|
| ChEMBL | CHEMBL1696 |
|---|
| EC No. | 200-373-1 |
|---|
| DTXSID | DTXSID9046942 |
|---|
화학 및 물리적 성질
| 극성 표면적 | 15.3 |
|---|
| 수소 결합 공여자 수 | 2 |
|---|
| 수소 결합 수용자 수 | 2 |
|---|
| 회전 가능 결합 수 | 4 |
|---|
| 무거운 원자 수 | 21 |
|---|
| 형식 전하 | 0 |
|---|
| 복잡도 | 267 |
|---|
| 용해도 | >45.4 [ug/mL] (The mean of the results at pH 7.4) |
|---|
| Human Drugs | FDA approved drugs -> Active ingredient |
|---|
| Collision Cross Section | 162.1 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
|---|
안전 및 규제
| GHS 분류 | 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. |
|---|
| 규제 정보 | 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 |
|---|
| 기타 안전 정보 | IMAP assessments - 5H-Dibenz[b,f]azepine-5-propanamine, 10,11-dihydro-N-methyl-, monohydrochloride: Human health tier I assessment |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.9%) |
|---|
| Drug Induced Liver Injury | Drug Induced Liver Injury Rank (DILIrank 2.0)Desipramine hydrochlorideAmbiguous-DILI-concern3Adverse reactionsDOI:10.1016/j.drudis.2016.02.015 |
|---|
