(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 171884
• Molecular Formular: C14H15FO4
• Molecular Mass: 266.2649032
• Monoisotopic Mass: 266.09543718
• SMILES: c1c(cc2c(c1)O[C@@H](CC2=O)[C@@H]1OC(OC1)(C)C)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)C[C@H](O2)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C14H15FO4/c1-14(2)17-7-13(19-14)12-6-10(16)9-5-8(15)3-4-11(9)18-12/h3-5,12-13H,6-7H2,1-2H3/t12-,13+/m0/s1
• InChIKey: MYQKUOXZBKPFPP-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: (2S)-2-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,3-dihydro-4H-1-benzopyran-4-one; (1'R,2S)-2-[(1',2'-O-Isopropylidene)dihydroxyethyl]-6-fluorochroman-4-one

Database IDs

• CAS Number: 797054-19-4
• PubChem SID: 164227794
• PubChem CID: 10400692

CALCULATED PROPERTIES

• Acid pKa: 12.223935
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8960204
• LogD (pH = 7.4): 1.896014
• Log P: 1.8960205
• Molar Refractivity: 65.4127 cm^3
• Polarizability: 25.474016 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - I824940

(+)-Nebivolol intermediate.