6-fluoro-1-(4-fluorophenyl)-7-[4-(2H3)methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 157216
• Molecular Formular: C21H20ClF2N3O3
• Molecular Mass: 435.8516064
• Monoisotopic Mass: 435.11612564
• SMILES: CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O.Cl
• Canonical SMILES: CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O.Cl
• InChI: InChI=1S/C21H19F2N3O3.ClH/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14;/h2-5,10-12H,6-9H2,1H3,(H,28,29);1H
• InChIKey: JFMGBGLSDVIOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-(4-fluorophenyl)-7-[4-(^2H₃)methylpiperazin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-fluoro-1-(4-fluorophenyl)-7-[4-(^2H₃)methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-7-(4-methyl-d3-piperazino)-4-oxo-3-quinolinecarboxylic acid hydrochloride trihydrate; Difloxacin-d3 hydrochloride trihydrate; 6-氟-1-(4-氟苯基)-7-(4-甲基-d3-哌嗪-1-基)-4-氧代喹啉-3-甲酸 盐酸盐; 双氟沙星-d3 盐酸盐

Database IDs

• CAS Number: 1173021-89-0(anhydrous)
• MDL Number: MFCD11975225
• PubChem SID: 162251353
• PubChem CID: 71312427

CALCULATED PROPERTIES

• Acid pKa: 5.637776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.218182
• LogD (pH = 7.4): 1.6240574
• Log P: 2.3609521
• Molar Refractivity: 105.1936 cm^3
• Polarizability: 38.571358 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C21D3H16F2N3O3 · HCl · 3H2O

DETAILS

Sigma Aldrich - 32987

Legal Information
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