化工社化工社 化学情報印刷レポート · 研究参考用
1-(4-ニトロフェニル)ピペラジン
1-(4-ニトロフェニル)ピペラジン · 1-ニトロ-4-ピペラジノベンゼン · 1（4ニトロフェニル）ピペラジン · 1‐(4‐ニトロフェニル)ピペラジン · AKOS BBS-00003599 · Piperazine-Ph-NO2 · RARECHEM AH CK 0146 · TIMTEC-BB SBB003475
識別子と物理属性
| CAS No. | 6269-89-2 |
|---|---|
| 分子式 | C10H13N3O2 |
| 平均分子量 | 207.23 g/mol |
| 単同位体質量 | 207.10077667 g/mol |
| SMILES | O=[N+]([O-])c1ccc(N2CCNCC2)cc1 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| PubChem CID | 80447 |
| ChEMBL | CHEMBL165012 |
| EC No. | 228-443-7 |
| DTXSID | DTXSID40978310 |
| 現地名 | 1-(4-ニトロフェニル)ピペラジン |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 61.1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 1 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 215 |
| 融点 | 131-133 °C (lit.) |
| 沸点 | 346.25°C (rough estimate) |
| 密度 | 1.1933 (rough estimate) |
| 屈折率 | 1.4830 (estimate) |
| 貯蔵条件 | Storage temp. 2-8°C |
| 外観・状態 | 結晶性粉末、結晶および/またはチャンク |
| pKa（酸解離定数） | 8.68±0.10(Predicted) |
| 色 | ホワイトからベージュ、グレー |
| InChI | InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1 |
| CAS データベース | 6269-89-2(CAS DataBase Reference) |
| NISTの化学物質情報 | N-p-nitrophenylpiperazine(6269-89-2) |
化学的特性
yellow to ochre powder
安全性と法規制
| GHS 分類 | WarningH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | 2811 |
| 税関コード | 29335990 |
| 危険文句（R） | 20/21/22-36/37/38 |
| 危険表示 | Xn,Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39-24/25-36 |
| 危険等級 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.
一般的な説明
Inclusion interactions of 1-(4-nitrophenyl)piperazine with 4-sulfonatocalix[n]arenes were investigated by UV spectroscopy and fluorescence spectroscopy.