1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 182573
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCc1cc(C(=O)Cc2ccccn2)c(cc1O)O
• InChI: InChI=1S/C15H15NO3/c1-2-10-7-12(15(19)9-13(10)17)14(18)8-11-5-3-4-6-16-11/h3-7,9,17,19H,2,8H2,1H3
• InChIKey: RIKQWTFUEZOMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-ethyl-2,4-dihydroxyphenyl)-2-(pyridin-2-yl)ethanone

Database IDs

• PubChem SID: 164238483
• PubChem CID: 692809

CALCULATED PROPERTIES

• Acid pKa: 8.1205845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5039105
• LogD (pH = 7.4): 3.4584928
• Log P: 3.5342705
• Molar Refractivity: 72.2578 cm^3
• Polarizability: 27.57218 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds