Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아세타미도카프로익애씨드
아세타미도카프로익애씨드 · Acexamic Acid · AACA · CY 153 · AceMin · Plastenan · Acetaminocaproic acid · 6-Acetamidocaproic acid
식별자 및 물리적 특성
| CAS No. | 57-08-9 |
|---|---|
| 분자식 | C8H15NO3 |
| 평균 분자량 | 173.21 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 아세타미도카프로익애씨드 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 66.4 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 156 |
| Collision Cross Section | 141.4 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 녹는점 | 102-104 °C(lit.) |
| 끓는 점 | 303.86°C (rough estimate) |
| 밀도 | 1.1599 (rough estimate) |
| 굴절률 | 1.4590 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(적게), 메탄올(약간)에 용해됨 |
| pKa(산도 계수) | 4.75±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 황백색까지 |
| Merck | 14,45 |
| 화장품 원료 기능 | 항산화제 |
| 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(분배 계수) | -0.500 (est) |
화학적 성질
WHITE POWDER
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29241900 |
| 안전 문구(S) | 24/25 |
용도
용도
6-Acetamidohexanoic acid is used after oral administration of an antiulcer agent, zinc acexamate (ZAC) for treatment of gastric ulcer or small bowel inflammation.