化工社化工社 化学情報印刷レポート · 研究参考用
6-アセチルアミノヘキサン酸
6-アセチルアミノヘキサン酸 · アセトアミノカプロン酸 · プラステナン · 6-(アセチルアミノ)ヘキサン酸 · アセキサミン酸 · ε-アセトアミドカプロン酸 · アセキサム酸 · 6-アセトアミドヘキサン酸
識別子と物理属性
| CAS No. | 57-08-9 |
|---|---|
| 分子式 | C8H15NO3 |
| 平均分子量 | 173.21 g/mol |
| 単同位体質量 | 173.10519334 g/mol |
| SMILES | CC(=O)NCCCCCC(=O)O |
| InChIKey | WDSCBUNMANHPFH-UHFFFAOYSA-N |
| PubChem CID | 2005 |
| ChEMBL | CHEMBL2105922 |
| ChEBI | CHEBI:134808 |
| EC No. | 200-310-8 |
| DTXSID | DTXSID1045879 |
| 現地名 | 6-アセチルアミノヘキサン酸 |
化学・物理的性質
| XLogP | 0.1 |
|---|---|
| 極性表面積 | 66.4 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 6 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 156 |
| Collision Cross Section | 141.4 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 融点 | 102-104 °C(lit.) |
| 沸点 | 303.86°C (rough estimate) |
| 密度 | 1.1599 (rough estimate) |
| 屈折率 | 1.4590 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | DMSO（少量）、メタノール（少量） |
| pKa（酸解離定数） | 4.75±0.10(Predicted) |
| 外観・状態 | 個体 |
| 色 | ホワイトからオフホワイト |
| Merck | 14,45 |
| 化粧品成分の機能 | 抗酸化物質 |
| InChI | InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12) |
| InChIKey | WDSCBUNMANHPFH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCCCCNC(C)=O |
| LogP（分配係数） | -0.500 (est) |
| CAS データベース | 57-08-9(CAS DataBase Reference) |
化学的特性
WHITE POWDER
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.DangerH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 4 reports by companies.There are 2 notifications provided by 2 of 4 reports by companies with hazard statement code(s).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. |
|---|---|
| 規制情報 | Chemical: Hexanoic acid, 6-(acetylamino)-Status: Active Update: 07-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/30101 |
| Hazard Classes and Categories | Skin Irrit. 2 (50%)Eye Dam. 1 (50%)STOT SE 3 (50%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29241900 |
| 安全措置（S） | 24/25 |
用途
用途
有機合成原料。
使用
6-Acetamidohexanoic acid is used after oral administration of an antiulcer agent, zinc acexamate (ZAC) for treatment of gastric ulcer or small bowel inflammation.