7-hydroxy-2-methyl-3-(2-methylphenyl)-4H-chromen-4-one

• ChemBase ID: 230170
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1c(C)cccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1C)C
• InChI: InChI=1S/C17H14O3/c1-10-5-3-4-6-13(10)16-11(2)20-15-9-12(18)7-8-14(15)17(16)19/h3-9,18H,1-2H3
• InChIKey: ZGYGAINWBYACRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-(2-methylphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-3-(2-methylphenyl)chromen-4-one
• Synonyms: 7-Hydroxy-2-methyl-3-o-tolyl-chromen-4-one

Database IDs

• MDL Number: MFCD01995515
• PubChem SID: 164286080
• PubChem CID: 5310624

CALCULATED PROPERTIES

• Acid pKa: 6.469176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7055345
• LogD (pH = 7.4): 2.7955575
• Log P: 3.7494972
• Molar Refractivity: 78.5814 cm^3
• Polarizability: 29.477186 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%