化工社化工社 化学情報印刷レポート · 研究参考用
HCID 720669作成日：2026年10月27日
5-アミノ-1(3H)-イソベンゾフラノン
5-アミノ-1(3H)-イソベンゾフラノン · 5-アミノ-3H-イソベンゾフラン-1-オン · 5-アミノフタリド · 5-アミノ-1,3-ジヒドロ-2-ベンゾフラン-1-オン · Roxadustat-002 · Einecs 265-731-1 · 5-Aminophthliade · 5-AMINOPHTHALIDE
https://huagongshe.com/ja/chemical/720669
識別子と物理属性
| CAS No. | 65399-05-5 |
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| 分子式 | C8H7NO2 |
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| 平均分子量 | 149.15 g/mol |
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| 単同位体質量 | 149.04767847 g/mol |
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| SMILES | Nc1ccc2c(c1)COC2=O |
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| InChIKey | ISMUWQMUWFPFBZ-UHFFFAOYSA-N |
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| PubChem CID | 720669 |
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| ChEMBL | CHEMBL1493900 |
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| EC No. | 265-731-1 |
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| DTXSID | DTXSID90215707 |
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| 現地名 | 5-アミノ-1(3H)-イソベンゾフラノン |
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化学・物理的性質
| XLogP | 0.1 |
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| 極性表面積 | 52.3 |
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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 | 11 |
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| 形式電荷 | 0 |
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| 複雑度 | 181 |
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| 溶解度 | 22.2 [ug/mL] (The mean of the results at pH 7.4) |
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| 融点 | 178 °C |
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| 沸点 | 438.6±45.0 °C(Predicted) |
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| 密度 | 1.376±0.06 g/cm3(Predicted) |
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| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2–8 °C |
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| 外観・状態 | 個体 |
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| pKa（酸解離定数） | 2.10±0.20(Predicted) |
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| InChI | InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2 |
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| InChIKey | ISMUWQMUWFPFBZ-UHFFFAOYSA-N |
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| SMILES | C1(=O)C2=C(C=C(N)C=C2)CO1 |
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| CAS データベース | 65399-05-5(CAS DataBase Reference) |
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安全性と法規制
| GHS 分類 | DangerH301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P261, P264, P264+P265, P270, P271, P273, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
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| Hazard Classes and Categories | Acute Tox. 3 (33.3%)Aquatic Chronic 3 (33.3%) |
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| 水環境危害等級（WGK） | WGK 3 |
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| 税関コード | 2932990090 |
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| 危険文句（R） | 22-52 |
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| 危険表示 | Xi,Xn |
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| 危険等級 | IRRITANTAcute Tox. 3 OralAquatic Chronic 3 |
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| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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