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

• ChemBase ID: 185220
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccccn1
• InChI: InChI=1S/C13H11NO3/c15-10-4-5-11(13(17)8-10)12(16)7-9-3-1-2-6-14-9/h1-6,8,15,17H,7H2
• InChIKey: VUQBDXYELPPNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241130
• PubChem CID: 640062

CALCULATED PROPERTIES

• Acid pKa: 7.8692393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5450583
• LogD (pH = 7.4): 2.4495897
• Log P: 2.5762804
• Molar Refractivity: 62.6156 cm^3
• Polarizability: 23.970802 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds