1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid

HCID 7019465

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 112811-72-0
표준 SMILES: COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: WQJZXSSAMGZVTM-UHFFFAOYSA-N
분자식: C14H11F2NO4
평균 분자량: 295.24 g/mol
단동위원소 질량: 295.06561427

이름 및 식별자

우선 이름: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid
IUPAC: 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
영어명: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid
분자식: C14H11F2NO4
분자량: 295.24

이름 및 동의어

1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acidRefChem:431950601-205-3112811-72-01-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acidMFCD05864420Antibacterial agent 2651-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acidEKQ5B89ZK4Ciprofloxacin Difluoro 8-Methoxy Impurity3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-

이름 더 보기

Gati AcidDifluoromethoxy gatifloxacinMOXI Q-ACIDMoxifloxacin-91-Cyclopropyl-6Gatecarboxylic acidMosisasin Impurity 1Gatifloxacin USP RC C

1-cyclopropyl-6,7-difluoro-8-methoxy-1,4-dihydro-4-oxoquinoline-3-carboxylic acidMoxifloxacin Impurity 121-Cyclopropyl-6,7-difluoro-8-methoxy-4-quinolone-3-carboxylic acid1-Cyclopropyl-6,7- fluoro-8-methoxy-1,4-dihydro-4-oxo-3-quinoline carboxylic acidC14H11F2NO4Moxifloxacin Q acidUNII-EKQ5B89ZK41-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

데이터베이스 식별자

CAS: 112811-72-0
PubChem CID: 7019465
DTXSID: DTXSID30427125
ChEMBL: CHEMBL1425316
UNII: EKQ5B89ZK4
EC Number: 601-205-3、922-924-1
Nikkaji: J1.347.142H

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 505

실험 및 물리화학적 성질

Solubility>44.3 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 192 · 192-194°C
끓는 점: 474.4 · 474.4±45.0 °C(Predicted)
밀도: 1.581 · 1.581±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
물리적 상태: 고체
산도 계수 (pKa): 6.36 · 6.36±0.50(Predicted)
색상: 흰색에서 옅은 베이지까지
InChI: InChI=1S/C14H11F2NO4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
InChIKey: WQJZXSSAMGZVTM-UHFFFAOYSA-N
SMILES: N1(C2CC2)C2=C(C=C(F)C(F)=C2OC)C(=O)C(C(O)=O)=C1

화학적 성질

Off-White to Light-Yellow Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.