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ChemicalBook--->CAS DataBase List--->122111-11-9

122111-11-9

122111-11-9 Structure

122111-11-9 Structure
IdentificationMore
[Name]

2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
[CAS]

122111-11-9
[Synonyms]

2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate
D-ERYTHRO-PENTOFURANOSE, 2-DEOXY-2,2-DIFLUORO-, 3,5-DIBENZOATE 1-METHANESULFONATE
2-DEXY-2,2-DIFLUORO-3,5-O-DIBENZOYLRIBOSE MESYLATE
2-Deoxy-2,2-difluoro-D-erythro-ribofuranose-3,5-dibenzoate 1-Methanesulfonate
[EINECS(EC#)]

685-280-8
[Molecular Formula]

C20H18F2O8S
[MDL Number]

MFCD08460089
[Molecular Weight]

456.41
[MOL File]

122111-11-9.mol
Chemical PropertiesBack Directory
[Appearance]

Brown Liquid
[Melting point ]

66-74°C
[Boiling point ]

588.4±50.0 °C(Predicted)
[density ]

1.46±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[solubility ]

Chloroform, Methanol
[form ]

Solid
[color ]

Off-White to Pale Yellow
[Optical Rotation]

96.07°(C=0.01g/ml CHCL3)
[Usage]

Gemcitabine intermediate
[InChI]

InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1
[InChIKey]

LIAQHZDWFACWFK-QNRNLVPOSA-N
[SMILES]

C1(OS(C)(=O)=O)O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](OC(=O)C2=CC=CC=C2)C1(F)F
[CAS DataBase Reference]

122111-11-9(CAS DataBase Reference)
Hazard InformationBack Directory
[Chemical Properties]

Brown Liquid
[Uses]

Gemcitabine intermediate
[Synthesis]

Methanesulfonyl chloride

124-63-0

2-deoxy-2,2-difluoro-D-erythro-Pentofuranose-3,5-dibenzoate

1173824-58-2

2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate

134877-42-2

((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-hydroxytetrahydrofuran-2-yl)methyl benzoate (4.14 g, 10.9 mmol) was dissolved in anhydrous dichloromethane (52 mL), anhydrous triethylamine (2.4 mL) was added, and the solution was cooled to 0 °C. Methylsulfonyl chloride (1.23 mL, 15.8 mmol) was added slowly and dropwise with stirring. The reaction mixture was stirred at room temperature for 18 hours. After completion of the reaction, the mixture was diluted with dichloromethane (140 mL) and washed with saturated sodium bicarbonate solution (56 mL). The organic phase was dried with anhydrous sodium sulfate and concentrated under reduced pressure to give an oily product as a mixture of isomers (5.03 g, quantitative yield). 19F NMR (CDCl3, 471 MHz): δ -107.70, -108.22, -120.65, -121.17, -122.21, -122.73, -123.76, -124.45. 1H NMR (CDCl3, 500 MHz) of the major isomer (60%): δ 8.13-8.04 (m, 4H, Bz), 7.65-7.54 (m, 2H, Bz), 7.50-7.41 (m, 4H, Bz), 6.17 (d, J = 5.6 Hz, 1H, H-1), 5.62 (dd, J1 = 4.2 Hz, J2 = 16.4 Hz), 5.62 (dd, J1 = 16.4 Hz, J2 = 16.4 Hz, J2 = 16.4 Hz). J2 = 16.4 Hz, 1H, H-3), 4.91 (q, J = 3.9 Hz, 1H, H-4), 4.81-4.61 (m, 2H, H-5), 3.17 (s, 3H, CH3). 1H NMR (CDCl3, 500 MHz) of the secondary isomer (40%): δ 8.13-8.04 (m, 4H, Bz), 7.65-7.54 (m, 2H, Bz), 7.50-7.41 (m, 4H, Bz), 6.09 (d, J = 6.4 Hz, 1H, H-1), 5.98 (dt, J1 = 7.3 Hz, J2 = 15.0 Hz, 1H, H-3), 4.81-4.61 (m, 3H, H-4, H-5), 3.03 (s, 3H, CH3). 13C NMR (CDCl3, 126 MHz): δ 40.09, 40.20 (CH3), 62.52, 63.08 (C-5), 69.61 (dd, J1C-F = 15.7 Hz, J2C-F = 26.0 Hz, C-3), 71.04 (dd, J1C-F = 17.4 Hz, J2C-F = 36.4 Hz C-3), 79.68, 79.75, 82.59 (C-4), 98.81 (dd, J1C-F = 25.0 Hz, J2C-F = 41.8 Hz, C-1), 99.52 (dd, J1C-F = 24.5 Hz, J2C-F = 46.3 Hz, C-1), 120.61 (dd, J1C-F = 253.5 Hz, J2C-F = 269.8 Hz, C-2), 120.91 (dd, J1C-F = 249.3 Hz, J2C-F = 276.3 Hz, C-2), 128.42, 128.58, 128.63, 128.70, 128.76, 128.79 (Ph), 129.18, 129.25 ('ipso ' Ph), 129.76, 130.07, 130.14, 133.51, 133.63, 134.19, 134.26 (Ph), 164.89, 165.03, 165.81, 165.90 (CO).

[References]

[1] Synthesis, 1992, # 6, p. 565 - 570
[2] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 14, p. 4338 - 4345
[3] Patent: WO2009/61781, 2009, A1. Location in patent: Page/Page column 102-103
[4] Biochemistry, 2010, vol. 49, # 7, p. 1404 - 1417
[5] Patent: WO2005/95430, 2005, A1. Location in patent: Page/Page column 18
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