1-아세틸린돌린
1-아세틸린돌린 · 1-ACETYL-2,3-DIHYDROINDOLE · 1-(indolin-1-yl)ethan-1-one · 1-acetyl-indolin · 1-Acetylindoline · N-ACETYL INDOLINE · Acetylindoline,N- · 1-ACETYLINDOLINE 98+%
식별자 및 물리적 특성
| CAS No. | 16078-30-1 |
|---|---|
| 분자식 | C10H11NO |
| 평균 분자량 | 161.2 g/mol |
| 단동위원소 질량 | 161.08406397 g/mol |
| SMILES | CC(=O)N1CCc2ccccc21 |
| InChIKey | RNTCWULFNYNFGI-UHFFFAOYSA-N |
| PubChem CID | 27673 |
| ChEMBL | CHEMBL3274978 |
| EC No. | 881-370-8 |
| DTXSID | DTXSID10166984 |
| 현지명 | 1-아세틸린돌린 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 20.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 190 |
| SpringerMaterials Properties | Chemical shift |
| 녹는점 | 102-104 °C(lit.) |
| 끓는 점 | 125-130 °C(Press: 1 Torr) |
| 밀도 | 1.144±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 1.13±0.20(Predicted) |
| InChI | 1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3 |
| InChIKey | RNTCWULFNYNFGI-UHFFFAOYSA-N |
| SMILES | CC(=O)N1CCc2ccccc12 |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | NM1892500 |
| 관세 코드 | 2933998090 |
| 안전 문구(S) | 22-24/25 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
• ;Reactant for preparation of triazolothiadiazepine dioxide derivatives1• ;Reactant for preparation of halo-substituted aromatic amides2• ;Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3• ;Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4• ;Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5
일반 설명
1-Acetylindoline, a substituted indole, is a tertiary amide having bulky N-groups. Its reduction to the corresponding amine, by reaction with silane in the presence of MoO2Cl2 (catalyst), has been reported.