8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 294662
• Molecular Formular: C13H7ClF3NO3
• Molecular Mass: 317.6477896
• Monoisotopic Mass: 317.00665543
• SMILES: O=C(c1cn([C@H]2[C@@H](F)C2)c2c(cc(F)c(F)c2Cl)c1=O)O
• Canonical SMILES: Fc1cc2c(=O)c(cn(c2c(c1F)Cl)[C@@H]1C[C@@H]1F)C(=O)O
• InChI: InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m0/s1
• InChIKey: HYNVUCYYHOBXLB-POYBYMJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-chloro-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
• Synonyms: 8-Chloro-6,7-difluoro-1-((1R,2S)-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 127199-27-3
• PubChem SID: 180680193
• PubChem CID: 10448547

CALCULATED PROPERTIES

• Acid pKa: 5.4544754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1472666
• LogD (pH = 7.4): 0.53226733
• Log P: 2.4715128
• Molar Refractivity: 67.4024 cm^3
• Polarizability: 24.697985 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%