2-(4-fluorophenyl)quinoline-4-carbohydrazide

• ChemBase ID: 230531
• Molecular Formular: C16H12FN3O
• Molecular Mass: 281.2843832
• Monoisotopic Mass: 281.09644024
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C16H12FN3O/c17-11-7-5-10(6-8-11)15-9-13(16(21)20-18)12-3-1-2-4-14(12)19-15/h1-9H,18H2,(H,20,21)
• InChIKey: POMGEBJEQZLUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00814390
• PubChem SID: 164286441
• PubChem CID: 2304963

CALCULATED PROPERTIES

• Acid pKa: 14.738667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8599055
• LogD (pH = 7.4): 2.8608308
• Log P: 2.8608427
• Molar Refractivity: 78.5224 cm^3
• Polarizability: 31.8188 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%