Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

HCID 3018009

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 70458-93-4
표준 SMILES: CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O
InChIKey: VLOYRWBXBBOLJW-UHFFFAOYSA-N
분자식: C12H9ClFNO3
평균 분자량: 269.659 g/mol
단동위원소 질량: 269.02549905

이름 및 식별자

우선 이름: Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC: Ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
영어명: ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
분자식: C12H9ClFNO3
분자량: 269.66

이름 및 동의어

NORF-005Norfloxacin Impurity 4Amifloxacin Impurity 3Norfloxacin Impurity 9ETHYL 7-CHLORO-6-FLUORO-4-OXO-1,4-DIHYDRO-3-QUINOLINECARBOXYLATEEthyl 7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylateethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate7-Chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester3-Quinolinecarboxylic acid, 7-chloro-6-fluoro-1,4-dihydro-4-oxo-, ethyl ester

데이터베이스 식별자

CAS: 70458-93-4、75073-15-3
PubChem CID: 3018009
DTXSID: DTXSID40990658
ChEMBL: CHEMBL1958275
EC Number: 274-612-3、855-229-6
Nikkaji: J288.929C、J94.736I

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 399

물리화학적 성질

녹는점: 280 °C · >280 °C
끓는 점: 384.5 · 384.5±42.0 °C(Predicted)
밀도: 1.416 · 1.416±0.06 g/cm3(Predicted)
산도 계수 (pKa): 0.28 · 0.28±0.70(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Aquatic Chronic 2 (50%)

안전 데이터

유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H411

화학 및 산업

응용 분야

용도7-Chloro-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester (Norfloxacin Impurity 4) is an impurity of Norfloxacin (N681000), an antibacterial agent and a contaminant of emerging concern (CECs).