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

HCID 3018009

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 70458-93-4
標準SMILES: CCOC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O
InChIKey: VLOYRWBXBBOLJW-UHFFFAOYSA-N
分子式: C12H9ClFNO3
平均分子量: 269.659 g/mol
単同位体質量: 269.02549905

名称と識別子

優先名称: 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
英語名: ethyl 7-chloro-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
分子式: C12H9ClFNO3
分子量: 269.66

名称と別名

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 55.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 399

物理化学的性質

融点: 280 °C · >280 °C
沸点: 384.5 · 384.5±42.0 °C(Predicted)
比重(密度): 1.416 · 1.416±0.06 g/cm3(Predicted)
酸解離定数(Pka): 0.28 · 0.28±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H411

化学と産業

応用分野

使用7-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).