Products Categories
| CAS No.: | 122111-01-7 |
|---|---|
| Name: | 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate |
| Molecular Structure: | |
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|
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| Formula: | C19H14F2O6 |
| Molecular Weight: | 376.313 |
| Synonyms: | 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate 98%;(2R,3R)-4,4-Difluor-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-ylbenzolcarboxylat (non-preferred name);[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate;[(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate (non-preferred name);2-Deoxy-2,2-difluoro-D-erythro-pentonic acid g-lactone 3,5-dibenzoate; |
| EINECS: | 601-822-8 |
| Density: | 1.41 g/cm3 |
| Melting Point: | 117-119 °C(lit.) |
| Boiling Point: | 437.216 °C at 760 mmHg |
| Flash Point: | 210.499 °C |
| Appearance: | off-white solid |
| Safety: | 24/25 |
| PSA: | 78.90000 |
| LogP: | 2.62970 |
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- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 98-88-4
benzoyl chloride
- 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| With pyridine; dmap In dichloromethane for 1.5h; Reflux; | 67% |
| With pyridine; dmap In ethyl acetate at 20℃; for 12h; Reflux; | 58.3 g |
| With pyridine In dichloromethane at 0 - 20℃; for 0.666667h; | |
| With pyridine; dmap at 30 - 50℃; for 8h; Inert atmosphere; Large scale; |
- 866473-33-8
C19H16F2O7
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid In toluene Product distribution / selectivity; Heating / reflux; Dean and Stark apparatus; | 34% |
- 98-88-4
benzoyl chloride
- 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose
B
- 866473-33-8
C19H16F2O7
C
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| With pyridine; dmap In ethyl acetate at 60 - 65℃; for 6h; Product distribution / selectivity; |
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| toluene-4-sulfonic acid In toluene Product distribution / selectivity; Heating / reflux; Dean and Stark apparatus; |
- 110-86-1
pyridine
- 98-88-4
benzoyl chloride
- 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose
A
- 628-13-7
pyridine hydrochloride
B
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| With dmap In ethyl acetate at 60 - 65℃; for 6.25h; |
- 114420-06-3
ethyl 2-deoxy-2,2-difluoro-D-erythro,D-threo-pentonate
- 98-88-4
benzoyl chloride
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 2-deoxy-2,2-difluoro-D-erythro,D-threo-pentonate; toluene-4-sulfonic acid In water at 75 - 80℃; for 3h; Stage #2: benzoyl chloride With pyridine; dmap In ethyl acetate at 60 - 65℃; for 3h; Product distribution / selectivity; Dean and Stark apparatus; |
- 98-88-4
benzoyl chloride
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| With pyridine In ethyl acetate at 25 - 60℃; Inert atmosphere; |
- 98-88-4
benzoyl chloride
- 928797-50-6
ethyl (3R,S)-2,2-difluoro-3-hydroxy-(2,2-dimethyldioxolpent-4-yl)propionate
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl (3R,S)-2,2-difluoro-3-hydroxy-(2,2-dimethyldioxolpent-4-yl)propionate With water; pyridinium trifluroacetate In water; acetonitrile for 3h; Heating / reflux; Stage #2: benzoyl chloride With pyridine; dmap In ethyl acetate at 0 - 65℃; for 10h; Product distribution / selectivity; | |
| Stage #1: ethyl (3R,S)-2,2-difluoro-3-hydroxy-(2,2-dimethyldioxolpent-4-yl)propionate With water; pyridinium p-toluenesulfonate In water; acetonitrile for 12h; Heating / reflux; Stage #2: benzoyl chloride With pyridine; dmap In ethyl acetate at 0 - 65℃; for 10h; Product distribution / selectivity; |
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: acetic acid / chloroform / 2 h / 50 °C 2.1: sodium tetrahydroborate / tetrahydrofuran / 0.5 h 2.2: 2 h / 25 °C 3.1: pyridine; dmap / dichloromethane / 1.5 h / Reflux View Scheme |
- 928797-50-6
ethyl (3R,S)-2,2-difluoro-3-hydroxy-(2,2-dimethyldioxolpent-4-yl)propionate
- 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogenchloride / water / 70 - 80 °C / Large scale 2: pyridine; dmap / 8 h / 30 - 50 °C / Inert atmosphere; Large scale View Scheme |
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Chemistry
Molecular Structure of 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate (CAS NO.122111-01-7):
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Empirical Formula: C19H14F2O6
Molecular Weight: 376.3077
H bond acceptors: 6
H bond donors: 0
Freely Rotating Bonds: 7
Polar Surface Area: 78.9Å2
Index of Refraction: 1.571
Molar Refractivity: 87.61 cm3
Molar Volume: 266.798 cm3
Surface Tension: 51.72 dyne/cm
Density: 1.41 g/cm3
Flash Point: 210.499 °C
Enthalpy of Vaporization: 69.38 kJ/mol
Boiling Point: 437.216 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Melting point: 117-119 °C(lit.)
Product Categories: Intermediatesofgemcitabine; 13C & 2H Sugars; Carbohydrates & Derivatives; Antineoplastic drug, difluorine nucleoside analog
Safety Profile
WGK Germany: 3
Specification
2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate , with CAS number of 122111-01-7, can be called (2R,3R)-4,4-Difluor-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-ylbenzolcarboxylat (non-preferred name) ; (2R,3R)-4,4-Difluoro-5-oxo-2-{[(phenylcarbonyl)oxy]methyl}tetrahydrofuran-3-yl benzoate (non-preferred name) ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydro-2-furanyl]methyl benzoate (non-preferred name) ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate ; [(2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl]methyl benzoate (non-preferred name) ; 2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate 98% ; 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid g-lactone 3,5-dibenzoate . It is an off-white solid.