Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1-벤질린돌-3-카르복실산
1-벤질린돌-3-카르복실산 · RARECHEM AL BE 0270 · 1-benzyl-indole-3-carboxylicaci · 1-BENZYLINDOLE-3-CARBOXYLIC ACID · INDOLE-3-CARBOXYLIC ACID, 1-BENZYL- · 1-Benzylindole-3-carboxylicacid,95% · 1-BENZYL-1H-INDOLE-3-CARBOXYLIC ACID · 1-(phenylmethyl)indole-3-carboxylic acid
식별자 및 물리적 특성
| CAS No. | 27018-76-4 |
|---|---|
| 분자식 | C16H13NO2 |
| 평균 분자량 | 251.28 g/mol |
| 단동위원소 질량 | 251.09462866 g/mol |
| SMILES | O=C(O)c1cn(Cc2ccccc2)c2ccccc12 |
| InChIKey | LVYDDRHDOKXFMW-UHFFFAOYSA-N |
| PubChem CID | 33671 |
| ChEMBL | CHEMBL1775161 |
| EC No. | 830-504-3 |
| DTXSID | DTXSID60181506 |
| 현지명 | 1-벤질린돌-3-카르복실산 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 42.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 325 |
| 녹는점 | 195-196 °C(Solv: ethanol (64-17-5)) |
| 끓는 점 | 496.3±28.0 °C(Predicted) |
| 밀도 | 1.19±0.1 g/cm3(Predicted) |
| 저장 조건 | -20°C |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 3.98±0.10(Predicted) |
| InChI | 1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19) |
| InChIKey | LVYDDRHDOKXFMW-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cn(Cc2ccccc2)c3ccccc13 |
안전 및 규제
| GHS 분류 | WarningH315 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | NL5995800 |
| 독성 | mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03773, |
| 관세 코드 | 29339980 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Reactant for preparation of:• ;Indoleacetic acid analogs as differentiation-inducing and antiproliferative agents for human myeloblastoma cells1• ;Indole-carboxamide derivatives as inhibitors of lipid peroxidation and superoxide anion formation2• ;Indole carboxamides as hyaluronidase inhibitors3• ;Fuconojirimycin derivatives as inhibitors of α-fucosidases4• ;Indole-2 and 3-carboxamides as selective cyclooxygenase-2 inhibitors5• ;Indole amides as antihistaminic agents6