1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 72740
• Molecular Formular: C18H12ClF3N4O4
• Molecular Mass: 440.7604896
• Monoisotopic Mass: 440.04991722
• SMILES: c1(c(c(c2c(c1)c(=O)c(cn2c1nc(c(cc1F)F)N)C(=O)O)Cl)N1CC(C1)O)F
• Canonical SMILES: OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
• InChI: InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
• InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: delafloxacin
• Synonyms: WQ-3034; ABT492; ABT-492

Database IDs

• CAS Number: 189279-58-1
• PubChem SID: 162037661
• PubChem CID: 487101

CALCULATED PROPERTIES

• Acid pKa: 5.6177163
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.312576
• LogD (pH = 7.4): 0.77694464
• Log P: 2.5586479
• Molar Refractivity: 101.3287 cm^3
• Polarizability: 36.251423 Å^3
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S1553

Related research area: Infection

REFERENCES

• Goldstein EJ et al. Antimicrob Agents Chemother.