PD 135042
기본 정보
- CAS
112811-57-1- 표준 SMILES
COc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12- InChIKey
XJCSNIFKGXSDGN-UHFFFAOYSA-N- 분자식
- C18H20FN3O4
- 평균 분자량
- 361.4 g/mol
- 단동위원소 질량
- 361.14378434
개요
inhibits DNA gyrase and topoisomerase IV; structure in first source
이름 및 식별자
- 우선 이름
- PD 135042
- IUPAC
- 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
- 영어명
- 1-Cyclopropyl-6-fluoro-8-Methoxy-4-oxo-7-(piperazin-1-yl)1,4-dihydroquinoline-3-carboxylic acid
- 분자식
- C18H20FN3O4
- 분자량
- 361.37
이름 및 동의어
112811-57-1PD 135042BOB2CYB4VW3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)-DTXSID70150187PD-135042RefChem:170531DTXCID70726781-Cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid3-Desmethyl GatifloxacinDesmethyl Gatifloxacin1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
이름 더 보기
Gatifloxacin USP RC DGatifloxacin Impurity 6Gatifloxacin Impurity DGatifloxacin Impurity 11Gatifloxacin Impurity1377Gatifloxacin USP IMpurity D
MFCD259735058-methoxyciprofloxacinPD1350423-DesmethylGatifloxacin-d8AM 11471794941-53-91-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic AcidGatifloxacin USP Related Compound D
데이터베이스 식별자
- CAS
112811-57-1- PubChem CID
- 465562
- DTXSID
DTXSID70150187- ChEMBL
CHEMBL14937- UNII
- BOB2CYB4VW
- EC Number
- 112-562-5
- Nikkaji
- J522.757G
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 82.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 618
물리화학적 성질
- 녹는점
- 197 °C · 197 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
- 끓는 점
- 611.3 · 611.3±55.0 °C(Predicted)
- 밀도
- 1.441 · 1.441±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C(protect from light)
- 산도 계수 (pKa)
- 6.43 · 6.43±0.50(Predicted)
- 주요 응용
- 제약
- InChI
- InChI=1S/C18H20FN3O4/c1-26-17-14-11(8-13(19)15(17)21-6-4-20-5-7-21)16(23)12(18(24)25)9-22(14)10-2-3-10/h8-10,20H,2-7H2,1H3,(H,24,25)
- InChIKey
- XJCSNIFKGXSDGN-UHFFFAOYSA-N
- SMILES
- N1(C2CC2)C2=C(C=C(F)C(N3CCNCC3)=C2OC)C(=O)C(C(O)=O)=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2933599550
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II.
응용 분야
용도3-Desmethyl Gatifloxacin is an impurity of Gatifloxacin (G250000).
관련 반응
10건
화합물 노트
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