5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 233937
• Molecular Formular: C14H9FN2O3
• Molecular Mass: 272.2312632
• Monoisotopic Mass: 272.05972038
• SMILES: c1(cc(c(=O)n(c1)C)C#N)C(=O)c1c(ccc(c1)F)O
• Canonical SMILES: N#Cc1cc(cn(c1=O)C)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C14H9FN2O3/c1-17-7-9(4-8(6-16)14(17)20)13(19)11-5-10(15)2-3-12(11)18/h2-5,7,18H,1H3
• InChIKey: SGTSCHIAZHARNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxopyridine-3-carbonitrile
• Synonyms: 5-(5-fluoro-2-hydroxybenzoyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06335046
• PubChem SID: 164289847
• PubChem CID: 2113961

CALCULATED PROPERTIES

• Acid pKa: 7.0072136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7176218
• LogD (pH = 7.4): 1.1980927
• Log P: 1.7308261
• Molar Refractivity: 70.0092 cm^3
• Polarizability: 25.324764 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%