1,3-dihydroxy-4-methoxy-10-methyl-9,10-dihydroacridin-9-one

• ChemBase ID: 304149
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1ccc2c(c1)c(=O)c1c(n2C)c(c(cc1O)O)OC
• Canonical SMILES: COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1)O
• InChI: InChI=1S/C15H13NO4/c1-16-9-6-4-3-5-8(9)14(19)12-10(17)7-11(18)15(20-2)13(12)16/h3-7,17-18H,1-2H3
• InChIKey: YIBYVKSDVRSLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-4-methoxy-10-methyl-9,10-dihydroacridin-9-one
• IUPAC Traditional name: 1,3-dihydroxy-4-methoxy-10-methylacridin-9-one
• Synonyms: 1,3-Dihydroxy-4-methoxy- 10-methylacridin-9(10H)-one

Database IDs

• CAS Number: 1189362-86-4

CALCULATED PROPERTIES

• Acid pKa: 8.520788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0077422
• LogD (pH = 7.4): 2.9766378
• Log P: 3.008153
• Molar Refractivity: 74.3834 cm^3
• Polarizability: 27.96871 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow solid