1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 59593
• Molecular Formular: C14H11F2NO4
• Molecular Mass: 295.2382464
• Monoisotopic Mass: 295.06561428
• SMILES: n1(c2c(c(=O)c(c1)C(=O)O)cc(c(c2OC)F)F)C1CC1
• Canonical SMILES: COc1c(F)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
• InChI: InChI=1S/C14H11F2NO4/c1-21-13-10(16)9(15)4-7-11(13)17(6-2-3-6)5-8(12(7)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
• InChIKey: WQJZXSSAMGZVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic Acid; 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-3-quinolinecarboxylic acid; 1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 112811-72-0
• MDL Number: MFCD05864420
• PubChem SID: 162064356
• PubChem CID: 7019465

CALCULATED PROPERTIES

• Acid pKa: 5.6691003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7418308
• LogD (pH = 7.4): 0.23435804
• Log P: 1.9664025
• Molar Refractivity: 69.435 cm^3
• Polarizability: 25.353115 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White to Light-Yellow Powder
• Melting Point: 192-194°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - C988650

Moxifloxacin intermediate.