7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 233663
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: c1(c(=O)c2c(n(c1)CC)cc(N1CCN(C(=O)C)CC1)c(c2)F)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=O)C)c(c2)F
• InChI: InChI=1S/C18H20FN3O4/c1-3-20-10-13(18(25)26)17(24)12-8-14(19)16(9-15(12)20)22-6-4-21(5-7-22)11(2)23/h8-10H,3-7H2,1-2H3,(H,25,26)
• InChIKey: HBULVPCEMFKAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• Synonyms: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 74011-56-6
• MDL Number: MFCD04618160
• PubChem SID: 164289573
• PubChem CID: 156268

CALCULATED PROPERTIES

• Acid pKa: 6.0731363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9518536
• LogD (pH = 7.4): -0.2894702
• Log P: 1.0546731
• Molar Refractivity: 95.0427 cm^3
• Polarizability: 34.569572 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%