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

• ChemBase ID: 169163
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: c1c(cc2c(c1)O[C@@H](CC2)[C@H]1CO1)F
• Canonical SMILES: Fc1ccc2c(c1)CC[C@H](O2)[C@H]1CO1
• InChI: InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2/t10-,11+/m0/s1
• InChIKey: GVZDIJGBXSDSEP-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-fluoro-2-[(2R)-oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: (2S)-6-fluoro-2-[(2R)-oxiran-2-yl]-3,4-dihydro-2H-1-benzopyran
• Synonyms: 2S)-2-((2S)-6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)oxirane; (2S)-6-Fluoro-3,4-dihydro-2-[(2S)-2-oxiranyl]-2H-1-Benzopyran; (2S, 2'S)-6-Fluoro-2-(2'-oxiranyl)chromane

Database IDs

• CAS Number: 129050-23-3
• PubChem SID: 162263295
• PubChem CID: 51698391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3437674
• LogD (pH = 7.4): 2.3437674
• Log P: 2.3437674
• Molar Refractivity: 49.0631 cm^3
• Polarizability: 19.067001 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F595146

(-)-Nebivolol intermediate.

REFERENCES

• Yang, Y., et al.: J. Chem. Res., 9, 506 (2007)