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

• ChemBase ID: 232175
• Molecular Formular: C18H11N3O3
• Molecular Mass: 317.29824
• Monoisotopic Mass: 317.08004123
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(O)cccc1)C#N)c1ncccc1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1ccccn1)C(=O)c1ccccc1O
• InChI: InChI=1S/C18H11N3O3/c19-10-12-9-13(17(23)14-5-1-2-6-15(14)22)11-21(18(12)24)16-7-3-4-8-20-16/h1-9,11,22H
• InChIKey: ARHPZWOJFGHEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxybenzoyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-hydroxybenzoyl)-2-oxo-1-(pyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 5-(2-Hydroxy-benzoyl)-2-oxo-2H-[1,2']bipyridinyl-3-carbonitrile

Database IDs

• MDL Number: MFCD04621708
• PubChem SID: 164288085
• PubChem CID: 2394065

CALCULATED PROPERTIES

• Acid pKa: 7.280776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6155927
• LogD (pH = 7.4): 2.262257
• Log P: 2.6228678
• Molar Refractivity: 87.727 cm^3
• Polarizability: 32.41627 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150°C
• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%