Hydrocarbostyril
HYDROCARBOSTYRIL · 3,4-DIHYDRO-1H-QUINOLIN-2-ONE · 3,4-DIHYDRO-2(1H)-QUINOLINONE · 3,4-Dihydro-2-quinolinone · 1,2,3,4-Tetrahydroquinolin-2-one · 2-OXO-1,2,3,4-TETRAHYDROQUINOLINE · inone · DIHYDROCARBOSTYRIL
식별자 및 물리적 특성
| CAS No. | 553-03-7 |
|---|---|
| 분자식 | C9H9NO |
| 평균 분자량 | 147.17 g/mol |
| 단동위원소 질량 | 147.06841391 g/mol |
| SMILES | O=C1CCc2ccccc2N1 |
| InChIKey | TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
| PubChem CID | 64796 |
| ChEMBL | CHEMBL388582 |
| ChEBI | CHEBI:194726 |
| EC No. | 621-863-5 |
| DTXSID | DTXSID40203816 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 29.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 167 |
| 용해도 | 15.9 [ug/mL] (The mean of the results at pH 7.4)DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/ml |
| 녹는점 | 165-167 °C (lit.) |
| 끓는 점 | 267.28°C (rough estimate) |
| 밀도 | 1.1135 (rough estimate) |
| 굴절률 | 1.5200 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 14.76±0.20(Predicted) |
| 색상 | 회백색 |
| 용해도 | 물에 약간 용해됩니다. |
| Merck | 13,4800 |
| InChI | InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11) |
| InChIKey | TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)CCC1=O |
화학적 성질
Off-white crystalline powder
안전 및 규제
| GHS 분류 | WarningH302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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.Not ClassifiedReported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98.6%)Skin Irrit. 2 (100%)Skin Sens. 1 (97.2%)Eye Irrit. 2 (100%)STOT SE 3 (100%)Not Classified |
| 수질 위해 등급(WGK) | 2 |
| 운송 번호(UN) | 2811 |
| 관세 코드 | 29337900 |
| 위험 문구(R) | 22-36/37/38-43 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36/37 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
용도
용도
3,4-Dihydro-2-(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments. It is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthesize substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.
일반 설명
Series of 3,4-dihydro-2(1H)-quinolinone derivatives having sigma-1 receptor (σ1R) antagonist activity have been synthesized. 3,4-dihydro-2((1)H)-quinolinones have been synthesized using N-(1′-alkoxy)cyclopropyl-2-haloanilines as starting reagent. Cyclopropane ring expansion in the presence of palladium catalyst is the major step involved in the synthesis. Library of 3,4-dihydro-2(1H)-quinolinones have been synthesized through the rearrangement of β-lactam intermediates on the solid-phase