Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
8,9-Difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acid
OFLOXACIN Q ACID · Ofloxacin Carboxylic Acid · 9,10-DIFLUORO-3-METHYL-7-OXO-2,3-DIHYDRO-7H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOXYLIC ACID · 9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO[1,2,3-DE]-1,4-BENZ-OXAZINE-6-CARBOXYLIC ACID · Ofloxacin-1 · AURORA 21894 · Olfoxacin Acid · Oxygen-fluorine
식별자 및 물리적 특성
| CAS No. | 82419-35-0 |
|---|---|
| 분자식 | C13H9F2NO4 |
| 평균 분자량 | 281.21 g/mol |
| SMILES | CC1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
| InChIKey | NVKWWNNJFKZNJO-UHFFFAOYSA-N |
| PubChem CID | 534278 |
| ChEMBL | CHEMBL216686 |
| EC No. | 700-160-8 |
화학 및 물리적 성질
| XLogP | 2.1 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 495 |
| 녹는점 | 320-322 °C (lit.) |
| 끓는 점 | 459.2±45.0 °C(Predicted) |
| 밀도 | 1.61±0.1 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO(약간 가열됨) |
| pKa(산도 계수) | 4.87±0.40(Predicted) |
| 물리적 상태 | solid |
| 색상 | 회백색 |
| BRN | 4202751 |
| InChI | 1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19) |
| InChIKey | NVKWWNNJFKZNJO-UHFFFAOYSA-N |
| SMILES | CC1COc2c(F)c(F)cc3C(=O)C(=CN1c23)C(O)=O |
화학적 성질
Grey-Yellow Powder
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)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Status: Active Update: 27-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/1131 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
일반 설명
(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid may be used in the preparation of the following:kynurenine aminotransferase II (KAT II) inhibitor, [(S)-(-)-9-(4-aminopiperazine-1-yl)-8-fluoro-3-methyl-6-oxo-2,3,5,6-tetrahydro-4H-1-oxa-3a-aza-phenalene-5-carboxylic acid]fused-ring derivativesN-desmethyllevofloxacin