6-methyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one

• ChemBase ID: 174306
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: c1c(cc2c(c1)OC(=O)CC2c1ccccc1)C
• Canonical SMILES: O=C1Oc2ccc(cc2C(C1)c1ccccc1)C
• InChI: InChI=1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3
• InChIKey: SUHIZPDCJOQZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: 6-methyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one
• Synonyms: 6-Methyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one; 6-Methyl-4-phenylchroman-2-one; 6-Methyl-4-phenyl-3,4-dihydrocoumarin; rac-6-Methyl-4-phenylchroman-2-one

Database IDs

• CAS Number: 40546-94-9
• PubChem SID: 164230216
• PubChem CID: 3791643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8204138
• LogD (pH = 7.4): 3.8204138
• Log P: 3.8204138
• Molar Refractivity: 70.1401 cm^3
• Polarizability: 27.23177 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 68-70°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M326450

Intermediate in the production of Tolterodine.

REFERENCES

• Simon, F., et al.: J. Med. Chem., 41, 4819 (1998)