2-(2-fluorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 41253
• Molecular Formular: C16H10FNO2
• Molecular Mass: 267.2545032
• Monoisotopic Mass: 267.06955679
• SMILES: c1(nc2c(c(c1)C(=O)O)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10FNO2/c17-13-7-3-1-6-11(13)15-9-12(16(19)20)10-5-2-4-8-14(10)18-15/h1-9H,(H,19,20)
• InChIKey: DKOMWOZFQXNJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)quinoline-4-carboxylic acid
• Synonyms: 4-Carboxy-2-(2-fluorophenyl)quinoline; 2-(2-Fluorophenyl)quinoline-4-carboxylic acid; 2-(2-Fluorophenyl)-4-quinolinecarboxylic acid

Database IDs

• CAS Number: 1647-89-8
• MDL Number: MFCD06659551
• PubChem SID: 162046016
• PubChem CID: 2783224

CALCULATED PROPERTIES

• Acid pKa: 3.5604722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0300417
• LogD (pH = 7.4): 0.60757923
• Log P: 3.964261
• Molar Refractivity: 72.2161 cm^3
• Polarizability: 29.889631 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C; 230°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%