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

• ChemBase ID: 181759
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)Cc2ncccc2)c(cc(cc1C)O)O
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Cc1ccccn1
• InChI: InChI=1S/C14H13NO3/c1-9-6-11(16)8-13(18)14(9)12(17)7-10-4-2-3-5-15-10/h2-6,8,16,18H,7H2,1H3
• InChIKey: RMNRXQMQPHMEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237669
• PubChem CID: 854585

CALCULATED PROPERTIES

• Acid pKa: 7.99111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0590205
• LogD (pH = 7.4): 2.9906769
• Log P: 3.089702
• Molar Refractivity: 67.6568 cm^3
• Polarizability: 25.734333 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