1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 184196
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(cc1O)C)O
• Canonical SMILES: Cc1cc(O)c(c(c1)O)C(=O)Cc1ccccn1
• InChI: InChI=1S/C14H13NO3/c1-9-6-11(16)14(12(17)7-9)13(18)8-10-4-2-3-5-15-10/h2-7,16-17H,8H2,1H3
• InChIKey: GWRPPKBCCRMIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,6-dihydroxy-4-methylphenyl)-2-(pyridin-2-yl)ethanone

Database IDs

• PubChem SID: 164240106
• PubChem CID: 928604

CALCULATED PROPERTIES

• Acid pKa: 9.983381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.709009
• LogD (pH = 7.4): 3.7364798
• Log P: 3.7397017
• Molar Refractivity: 67.6568 cm^3
• Polarizability: 25.735867 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol Tautomers
• Classification: Rare Derivatives of Natural Compounds