4-methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-one

• ChemBase ID: 174408
• Molecular Formular: C13H16O3Si
• Molecular Mass: 248.34984
• Monoisotopic Mass: 248.0868709
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C)O[Si](C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)O[Si](C)(C)C
• InChI: InChI=1S/C13H16O3Si/c1-9-7-13(14)15-12-8-10(5-6-11(9)12)16-17(2,3)4/h5-8H,1-4H3
• InChIKey: QHQOZLBDGGWMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(trimethylsilyl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(trimethylsilyl)oxy]chromen-2-one
• Synonyms: 4-Methyl-7-trimethylsilanyloxy-chromen-2-one; 4-Methyl-7-trimethylsilyloxycoumarin

Database IDs

• CAS Number: 67909-31-3
• PubChem SID: 164230318
• PubChem CID: 11253683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0445
• LogD (pH = 7.4): 3.0445
• Log P: 3.0445
• Molar Refractivity: 63.9374 cm^3
• Polarizability: 26.67464 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow solid
• Melting Point: 182-184°C