标识与物理属性
| CAS No. | 918903-42-1 |
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| 分子式 | C7H7N3 |
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| 平均分子量 | 133.15 g/mol |
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| SMILES | Nc1ccc2n[nH]cc2c1 |
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| InChIKey | XBTOSRUBOXQWBO-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL17551 |
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| EC No. | 242-971-5 |
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| 中文名 | 2H-吲唑-5-胺 |
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化学与物理性质
| XLogP | 1.5 |
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| 极性表面积 | 54.7 |
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| 氢键供体 | 2 |
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| 氢键受体 | 2 |
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| 可旋转键 | 0 |
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| 重原子 | 10 |
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| 形式电荷 | 0 |
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| 复杂度 | 126 |
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| LogP（油水分配系数） | 0.65 |
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| 溶解性 | 17.9 [ug/mL] (The mean of the results at pH 7.4) |
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| 沸点 | 204.3±23.0 °C(Predicted) |
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| 密度 | 1.367±0.06 g/cm3(Predicted) |
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| pKa（酸度系数） | 15.63±0.30(Predicted) |
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安全与法规
| GHS 分类 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 法规信息 | 1H-Indazol-5-amine: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Acute Tox. 3 (100%) |
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