識別子と物理属性
| CAS No. | 65750-02-9 |
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| 分子式 | C7H5N3O2 |
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| 平均分子量 | 163.13 g/mol |
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| SMILES | O=[N+]([O-])c1ccc2c[nH]nc2c1 |
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| InChIKey | ORZRMRUXSPNQQL-UHFFFAOYSA-N |
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| ChEMBL | CHEMBL54277 |
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| EC No. | 231-500-9 |
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化学・物理的性質
| XLogP | 2.1 |
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| 極性表面積 | 74.5 |
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| 水素結合供与体数 | 1 |
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| 水素結合受容体数 | 3 |
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| 回転可能結合数 | 0 |
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| 重原子数 | 12 |
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| 形式電荷 | 0 |
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| 複雑度 | 192 |
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| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
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| SpringerMaterials Properties | Chemical shift |
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| LogP（分配係数） | 2.06 |
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| 溶解度 | >24.5 [ug/mL] (The mean of the results at pH 7.4) |
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| Ionization Efficiency | Positive1.782.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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| 貯蔵条件 | Storage temp. 2-8°C |
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安全性と法規制
| GHS 分類 | WarningH302 (91.3%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 規制情報 | Chemical: 1H-Indazole, 6-nitro- |
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| その他の安全情報 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
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| Hazard Classes and Categories | Acute Tox. 4 (91.3%) |
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| 税関コード | 2933998090 |
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