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

• ChemBase编号: 53630
• 分子式: C12H9ClFNO3
• 平均质量: 269.6561632
• 单一同位素质量: 269.02549905
• SMILES: c1(c(=O)c2c(n(c1)CC)cc(c(c2)F)Cl)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F
• InChI: InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)
• InChIKey: WNNSMMJBBOPPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 7-氯-1-乙基-6-氟-1,4-二氢-4-羰基喹啉-3-羧酸; 7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid; 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; 1-Ethyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic Acid; 7-Chloro-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic Acid; 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid; 7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid, 90%; 1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid; 7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 68077-26-9
• MDL号: MFCD00792459
• PubChem SID: 162058393
• PubChem CID: 483169

理论计算性质

• Acid pKa: 5.6683865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2517998
• LogD (pH = 7.4): 0.7439258
• Log P: 2.47666
• 摩尔折射率: 65.0976 cm^3
• 极化性: 23.853315 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: DMSO
• 外观: Pale Yellow Solid
• 熔点: 279-281°C; ca 245°C dec.

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - C366045

Norfloxacin intermediate.

参考文献

• Piganeau, N., et al.: J. Mol. Biol., 312, 1177 (2001)
• Rameshkumar, N., et al.: Eur. J. Med. Chem., 38, 1001 (2001)
• You, Q., et al.: J. Med. Chem., 52, 5649 (2001)