1-シクロプロピル-6,7-ジフルオロ-1,4-ジヒドロ-4-オキソキノリン-3-カルボン酸

1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

HCID 5210422

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 93107-30-3
標準SMILES: O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O
InChIKey: KNEXGVPHPGXAGF-UHFFFAOYSA-N
分子式: C13H9F2NO3
平均分子量: 265.21 g/mol
単同位体質量: 265.05504947

名称と識別子

優先名称: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
IUPAC: 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
現地名: 1-シクロプロピル-6,7-ジフルオロ-1,4-ジヒドロ-4-オキソキノリン-3-カルボン酸
英語名: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid
分子式: C13H9F2NO3
分子量: 265.21

名称と別名

93107-30-31-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acidEC 413-760-7RefChem:431949413-760-71-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acidMFCD016463751-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid6,7-Difluoro-4-oxo-1-cyclopropyl-1,4-dihydro-quinoline-3-carboxylic acid1-CYCLOPROPYL-1,4-DIHYDRO-6,7-DIFLUORO-4-OXOQUINOLINE-3-CARBOXYLIC ACID1-cyclopropyl-6,7-difluoro-4-oxo-quinoline-3-carboxylic acid

名称をさらに表示

1-シクロプロピル-6,7-ジフルオロ-1,4-ジヒドロ-4-オキソキノリン-3-カルボン酸14002-6N7-difluoro-4-oxo-1Valine Impurity 125Ciprofloxacin IntermediateCIPROFLOXACIN CARBOXYLIC ACIDMoxifloxacin Difluoro Acid ImpurityBexifloxacin hydrochloride intermediate *1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carb...

1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylicAcid1 -cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid1-Cyclorpropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinoline Carboxylic Acid6,7-difluoro-1-cyclopropyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acidMoxifloxacin Impurity 243-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-; 1-cyclopropyl-6,7-difluoro-4-oxo-quinoline-3-carboxylic acid; 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic AcidSCHEMBL501238

データベース識別子

CAS: 93107-30-3
PubChem CID: 5210422
DTXSID: DTXSID40869113
ChEMBL: CHEMBL4204733
EC Number: 413-760-7
Nikkaji: J547.561I

物性

構造計算による物性

XLogP: 1.8
極性表面積: 57.6 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 461

物理化学的性質

融点: 289 °C · 289°C(lit.)
沸点: 434.2 · 434.2±45.0 °C(Predicted)
比重(密度): 1.63 · 1.630±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO
外見: 個体
酸解離定数(Pka): 6.36 · 6.36±0.41(Predicted)
色: オフホワイト
InChI: InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)
InChIKey: KNEXGVPHPGXAGF-UHFFFAOYSA-N
SMILES: N1(C2CC2)C2=C(C=C(F)C(F)=C2)C(=O)C(C(O)=O)=C1

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity]；H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)

Warning

危険有害性情報

Regulatory InformationStatus: Active Update: 10-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8484

Hazard Classes and Categories · 3 件

Repr. 2 (97%)；Aquatic Chronic 3 (97%)

Reproductive toxicity - category 2；Hazardous to the aquatic environment (chronic) - category 3

Repr. 2；Aquatic Chronic 3

法規制情報

Regulatory InformationStatus: Active Update: 10-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8484

安全データ

hs_code: 2933.49.7000
risk_code: 62-52/53
hazard_code: Xn
safety_code: 22-36/37-61

化学と産業

応用分野 · 2 件

使用1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid is a metabolite of Moxifloxacin (M745000) and is used in the synthesis of chiral aminopiperidinyl quinolones as potent antibacterial agents against resistant pathogens.

一般的な説明1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid and 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3 -Carboxylic Acid has a similar structure; the difference lies in the number of substituted fluorine atoms. They could be formed as an intermediate during the synthesis of ciprofloxacin hydrochloride, a fluorinated quinolone antibacterial drug.

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