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

• ChemBase ID: 233484
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1(cc(c(=O)n(c1)CCOC)C#N)C(=O)c1c(O)cccc1
• Canonical SMILES: COCCn1cc(cc(c1=O)C#N)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H14N2O4/c1-22-7-6-18-10-12(8-11(9-17)16(18)21)15(20)13-4-2-3-5-14(13)19/h2-5,8,10,19H,6-7H2,1H3
• InChIKey: AOARUFPTPJIVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621697
• PubChem SID: 164289394
• PubChem CID: 2394029

CALCULATED PROPERTIES

• Acid pKa: 7.282468
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5340923
• LogD (pH = 7.4): 1.1814857
• Log P: 1.5411487
• Molar Refractivity: 80.8363 cm^3
• Polarizability: 29.972319 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%