7,8-difluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

• ChemBase ID: 290038
• Molecular Formular: C14H11F2NO3
• Molecular Mass: 279.2388464
• Monoisotopic Mass: 279.07069966
• SMILES: O=C(c1cn2c3c(cc(F)c(F)c3CCC2C)c1=O)O
• Canonical SMILES: OC(=O)c1cn2C(C)CCc3c2c(c1=O)cc(c3F)F
• InChI: InChI=1S/C14H11F2NO3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)
• InChIKey: XUROCEZEOCOWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-difluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• IUPAC Traditional name: 7,8-difluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• Synonyms: 8,9-Difluoro-5-methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 80076-47-7
• PubChem SID: 180675569
• PubChem CID: 12770922

CALCULATED PROPERTIES

• Acid pKa: 5.804331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3846114
• LogD (pH = 7.4): 0.9580203
• Log P: 2.5595415
• Molar Refractivity: 68.09 cm^3
• Polarizability: 24.52895 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%