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

• ChemBase ID: 233485
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(cc(c(=O)n(c1)CCCOC)C#N)C(=O)c1c(O)cccc1
• Canonical SMILES: COCCCn1cc(cc(c1=O)C#N)C(=O)c1ccccc1O
• InChI: InChI=1S/C17H16N2O4/c1-23-8-4-7-19-11-13(9-12(10-18)17(19)22)16(21)14-5-2-3-6-15(14)20/h2-3,5-6,9,11,20H,4,7-8H2,1H3
• InChIKey: VIBACRXKIDPXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626500
• PubChem SID: 164289395
• PubChem CID: 4678105

CALCULATED PROPERTIES

• Acid pKa: 7.282481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5940523
• LogD (pH = 7.4): 1.2414529
• Log P: 1.6011084
• Molar Refractivity: 85.7017 cm^3
• Polarizability: 31.805826 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%