7-chloro-8-fluoro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 273543
• Molecular Formular: C10H5ClFNO3
• Molecular Mass: 241.6030032
• Monoisotopic Mass: 240.99419893
• SMILES: c1(c(c2c(nc1)c(c(cc2)Cl)F)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)ccc(c2F)Cl
• InChI: InChI=1S/C10H5ClFNO3/c11-6-2-1-4-8(7(6)12)13-3-5(9(4)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: KJOFIBYCYSWMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-fluoro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-chloro-8-fluoro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 7-chloro-8-fluoro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09861319
• PubChem SID: 164329453
• PubChem CID: 43532038

CALCULATED PROPERTIES

• Acid pKa: 3.4527462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8444698
• LogD (pH = 7.4): -0.50734055
• Log P: 2.8816648
• Molar Refractivity: 54.2376 cm^3
• Polarizability: 21.567217 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.057

Product Information

• Purity: 95%