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

• ChemBase ID: 67536
• Molecular Formular: C13H9F2NO3
• Molecular Mass: 265.2122664
• Monoisotopic Mass: 265.05504959
• SMILES: n1(cc(c(=O)c2cc(c(cc12)F)F)C(=O)O)C1CC1
• Canonical SMILES: OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F
• InChI: InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)
• InChIKey: KNEXGVPHPGXAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93107-30-3
• MDL Number: MFCD01646375
• PubChem SID: 162033271
• PubChem CID: 5210422

CALCULATED PROPERTIES

• Log P: 2.1240737
• Molar Refractivity: 62.9718 cm^3
• Polarizability: 22.787868 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.675301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9019945
• LogD (pH = 7.4): 0.39801997

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%