7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 53631
• 分子式: C13H9ClFNO3
• 平均质量: 281.6668632
• 单一同位素质量: 281.02549905
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)Cl)F
• InChI: InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
• InChIKey: ISPVACVJFUIDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 7-氯-6-氟-1-环丙基-1,4-二氢-4-氧-3-喹啉羧酸; 氟喹诺酮酸; Q-酸; 氟喹诺酮酸; 7-氯-6-氟-1-环丙基-1,4-二氢-4-氧-3-喹啉羧酸; 1-Cyclopropyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic Acid; 7-Chloro-1-cyclopropyl-6-fluoro-3-carboxy-1,4-dihydro-4-oxoquinoline; 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-quinoline-3-carboxylic Acid; 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 7-Chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid; 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; 7-Chloro-1-cyclopropyl-1,4-dihydro-6-fluoroquinol-4-one-3-carboxylic acid; Ciprofloxacin Related Compound A (USP); Ciprofloxacin impurity A (PhEur); 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid; Fluoroquinolonic acid; Fluoroquinolonic acid; Q-Acid; 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

登记号

• CAS号: 86393-33-1
• EC号: 405-050-0
• MDL号: MFCD00792458
• PubChem SID: 24877846; 162058394
• PubChem CID: 483180

理论计算性质

• Acid pKa: 5.686229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3676782
• LogD (pH = 7.4): 0.86991966
• Log P: 2.5854166
• 摩尔折射率: 67.5602 cm^3
• 极化性: 24.968056 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Light Yellow Solid
• 熔点: 240-242°C; 242-245 °C(lit.); 242-245°C; 244 - 245°C
• 疏水性(logP): 2.781

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-52/53
• 安全公开号: 22-61
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H412
• GHS警示性声明: P273
• 保存温度: room temp

产品相关信息

• 纯度: 95%; 95+%; 96%
• 级别: certified reference material
• 包装: pkg of 500 mg
• Pharmacopeia Traceability: traceable to USP 1278302
• Empirical Formula (Hill Notation): C13H9ClFNO3

详细说明

Sigma Aldrich - 531901

包装
25 g in glass bottle

Sigma Aldrich - PHR1174

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

Toronto Research Chemicals - C365135

A metabolite of Ciprofloxacin, a fluorinated quinolone antibacterial.

参考文献

• Siefert, H.M., et al.: Arzneim.-Forsch., 36, 1496 (1986)
• Zhi, C., J. Med. Chem., 49, 1455 (1986)
• Trefi, S., et al.: J. Pharm. Biomed. Anal., 44, 743 (1986)