6-fluoroquinoline-2-carboxylic acid

• ChemBase ID: 804011
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: c1cc2c(cc1F)ccc(n2)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)C(=O)O
• InChI: InChI=1S/C10H6FNO2/c11-7-2-4-8-6(5-7)1-3-9(12-8)10(13)14/h1-5H,(H,13,14)
• InChIKey: LNRMNYOWYGXFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinoline-2-carboxylic acid
• IUPAC Traditional name: 6-fluoroquinoline-2-carboxylic acid
• Synonyms: 6-FLUORO-QUINOLINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 86324-51-8

CALCULATED PROPERTIES

• Acid pKa: 0.95181227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51231486
• LogD (pH = 7.4): -0.9858071
• Log P: 2.3170357
• Molar Refractivity: 47.0799 cm^3
• Polarizability: 18.943405 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%