1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 233818
• Molecular Formular: C25H24FN3O7S
• Molecular Mass: 529.5373632
• Monoisotopic Mass: 529.13189934
• SMILES: S(=O)(=O)(N1CCN(c2cc3n(cc(c(=O)c3cc2F)C(=O)O)C2CC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Fc1cc2c(cc1N1CCN(CC1)S(=O)(=O)c1ccc3c(c1)OCCO3)n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C25H24FN3O7S/c26-19-12-17-20(29(15-1-2-15)14-18(24(17)30)25(31)32)13-21(19)27-5-7-28(8-6-27)37(33,34)16-3-4-22-23(11-16)36-10-9-35-22/h3-4,11-15H,1-2,5-10H2,(H,31,32)
• InChIKey: OQMLZHABXASMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-7-[4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Cyclopropyl-7-[4-(2,3-dihydro-benzo[1,4]dioxine-6-sulfonyl)-piperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD05262946
• PubChem SID: 164289728
• PubChem CID: 2106919

CALCULATED PROPERTIES

• Acid pKa: 6.0597243
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.1804469
• LogD (pH = 7.4): 0.9292517
• Log P: 2.286127
• Molar Refractivity: 132.2127 cm^3
• Polarizability: 50.043377 Å^3
• Polar Surface Area: 116.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.857

Product Information

• Purity: 95%