4-amino-6-fluoroquinoline-3-carboxylic acid

• ChemBase ID: 117240
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(c2c(nc1)ccc(c2)F)N)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-5-1-2-8-6(3-5)9(12)7(4-13-8)10(14)15/h1-4H,(H2,12,13)(H,14,15)
• InChIKey: GPXSBYUJCXBKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-fluoroquinoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-6-fluoroquinoline-3-carboxylic acid
• Synonyms: 4-amino-6-fluoro-3-quinolinecarboxylic acid; 4-Amino-6-fluoroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 933688-20-1
• MDL Number: MFCD11053981
• PubChem SID: 162102414
• PubChem CID: 28065096

CALCULATED PROPERTIES

• Acid pKa: 2.9504755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19675232
• LogD (pH = 7.4): -0.109667845
• Log P: 0.20229137
• Molar Refractivity: 52.1523 cm^3
• Polarizability: 20.08973 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.298

Product Information

• Purity: 95+%