5,7-dihydroxy-2-(propan-2-yl)-4H-chromen-4-one

• ChemBase ID: 305140
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(cc(c2c(c1)oc(cc2=O)C(C)C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)C(C)C
• InChI: InChI=1S/C12H12O4/c1-6(2)10-5-9(15)12-8(14)3-7(13)4-11(12)16-10/h3-6,13-14H,1-2H3
• InChIKey: VGFBRVLVWZEEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(propan-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-isopropylchromen-4-one
• Synonyms: 5,7-Dihydroxy-2-isopropylchromone

Database IDs

• CAS Number: 96552-59-9

CALCULATED PROPERTIES

• Acid pKa: 6.5924063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7683482
• LogD (pH = 7.4): 1.894889
• Log P: 2.8019178
• Molar Refractivity: 60.0646 cm^3
• Polarizability: 22.369068 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder