Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
8-methoxy-3,3,5-trimethyl-11H-pyrano(3,2-a)carbazole
Koenimbin · Kenimbine · NSC 127152 · KOENIMBINE · Koenimbine-RM · Koenimbine (Standard) · 3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano[3,2-a]carbazole · 8-Methoxy-3,3,5-trimethyl-3,11-dihydro-chromeno[5,6-b]indole
식별자 및 물리적 특성
| CAS No. | 21087-98-9 |
|---|---|
| 분자식 | C19H19NO2 |
| 평균 분자량 | 293.4 g/mol |
| 단동위원소 질량 | 293.14157885 g/mol |
| SMILES | COc1ccc2[nH]c3c4c(c(C)cc3c2c1)OC(C)(C)C=C4 |
| InChIKey | OSERHKINMDLESD-UHFFFAOYSA-N |
| PubChem CID | 97487 |
| ChEMBL | CHEMBL2323768 |
| ChEBI | CHEBI:169698 |
| EC No. | 803-172-2 |
| DTXSID | DTXSID90175317 |
화학 및 물리적 성질
| XLogP | 4.6 |
|---|---|
| 극성 표면적 | 34.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 460 |
| 녹는점 | 194 - 195 °C194-195℃ |
| Physical Description | Solid |
| 끓는 점 | 482.1±45.0 °C(Predicted) |
| 밀도 | 1.193 |
| pKa(산도 계수) | 17.02±0.40(Predicted) |
| InChI | InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 |
| InChIKey | OSERHKINMDLESD-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OC)C=C2)C2=C1C1C=CC(C)(C)OC=1C(C)=C2 |
안전 및 규제
| GHS 분류 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Eye Irrit. 2 (100%) |
| 위험 문구(R) | 36-53 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26 |
용도
개요
Isolated from the fruit of Murraya koenigii Spreng. this base is closely allied to the two preceding bases as may be seen from the structure. The ultraviolet spectrum, however, differs from that of koenimbidine, having absorption maxima at 230, 240, 300, 340 and 360 mJI. The double bond in the pyrone ring may be reduced with the formation of the dihydro derivative, m.p. 250°C.