6-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 174156
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: c1c(cc2c(c1)oc(=O)cc2c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C16H12O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: KWOOQSLXFTYOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-methyl-4-phenylchromen-2-one
• Synonyms: 6-Methyl-4-phenyl-2H-1-benzopyran-2-one; 6-Methyl-4-phenylcoumarin

Database IDs

• CAS Number: 16299-22-2
• PubChem SID: 164230066
• PubChem CID: 616828

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7299795
• LogD (pH = 7.4): 3.7299795
• Log P: 3.7299795
• Molar Refractivity: 80.1425 cm^3
• Polarizability: 27.063547 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M326140

Intermediate in the production ot Tolterodine and related coumarin derivatives.

REFERENCES

• Song, F., et al.: J. Med. Chem., 50, 2807 (2007)