1-cyclopropyl-7-[4-(2H5)ethylpiperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 157199
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• Canonical SMILES: CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
• InChIKey: SPFYMRJSYKOXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-7-[4-(^2H₅)ethylpiperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-cyclopropyl-7-[4-(^2H₅)ethylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 1-环丙基-7-(4-乙基-d5-1-哌嗪基)-6-氟-4-氧-1,4-二氢-3-喹啉羧酸 盐酸盐; 恩氟沙星-d5 盐酸盐; 1-Cyclopropyl-7-(4-ethyl-d5-1-piperazinyl)-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid hydrochloride; Enrofloxacin-d5 hydrochloride; 1-Cyclopropyl-7-[4-(ethyl-d5)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; CFPQ-d5; Bay Vp 2674-d5; Baytril-d5; Enrofloxacin-d5

登记号

• CAS号: 1173021-92-5
• PubChem SID: 162251336
• PubChem CID: 46781453

理论计算性质

• Acid pKa: 5.691951
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96408343
• LogD (pH = 7.4): 0.58767277
• Log P: 1.1507784
• 摩尔折射率: 97.9827 cm^3
• 极化性: 35.92522 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chlorform; Methanol
• 外观: Tan Solid
• 熔点: 219-221°C
• 质量偏移: M+5

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19D5H17FN3O3 · HCl

详细说明

Sigma Aldrich - 32983

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - E557802

Labelled fluorinated quinolone antibacterial.

参考文献

• Altreuther, P., et al.: Vet. Med. Rev., 2, 87 (1987)