識別子と物理属性
| CAS No. | 133671-70-2 |
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| 分子式 | C18H19N3S |
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| 平均分子量 | 309.4 g/mol |
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| 単同位体質量 | 309.12996879 g/mol |
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| SMILES | CN1CCN(c2cc(-c3cccs3)nc3ccccc23)CC1 |
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| InChIKey | OHIXLXNUKMHJJF-UHFFFAOYSA-N |
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| PubChem CID | 453076 |
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| ChEMBL | CHEMBL49256 |
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| EC No. | 167-561-2 |
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| DTXSID | DTXSID40332372 |
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化学・物理的性質
| XLogP | 3.5 |
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| 極性表面積 | 47.6 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 4 |
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| 回転可能結合数 | 2 |
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| 重原子数 | 22 |
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| 形式電荷 | 0 |
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| 複雑度 | 369 |
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安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
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| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%) |
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