7-hydroxy-2-methyl-5-(2-oxopropyl)-4H-chromen-4-one

• ChemBase ID: 304919
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1c(cc2c(c1CC(=O)C)c(=O)cc(o2)C)O
• Canonical SMILES: CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)C
• InChI: InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3
• InChIKey: YMCXDPKFRCHLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-5-(2-oxopropyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one
• Synonyms: Cassiachromone

Database IDs

• CAS Number: 28955-30-8

CALCULATED PROPERTIES

• Acid pKa: 6.449723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4894905
• LogD (pH = 7.4): 0.5651632
• Log P: 1.5353618
• Molar Refractivity: 63.9468 cm^3
• Polarizability: 23.670074 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder