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

• ChemBase ID: 35126
• Molecular Formular: C16H10FNO2
• Molecular Mass: 267.2545032
• Monoisotopic Mass: 267.06955679
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10FNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
• InChIKey: OSSAIQFBELCOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 441-28-1
• MDL Number: MFCD00616372
• PubChem SID: 160998433
• PubChem CID: 723163

CALCULATED PROPERTIES

• Acid pKa: 3.5730166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.031634
• LogD (pH = 7.4): 0.6081631
• Log P: 3.964261
• Molar Refractivity: 72.2161 cm^3
• Polarizability: 29.881214 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Partition Coefficient: 3.894
• Hydrophobicity(logP): 4.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%