CAS No.122111-01-7,2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	122111-01-7
Name:	2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate
Article Data:	8

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

Synthetic route

: 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

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;

: 2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

: 866473-33-8
C19H16F2O7

: 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Conditions

Conditions	Yield
toluene-4-sulfonic acid In toluene Product distribution / selectivity; Heating / reflux; Dean and Stark apparatus;	34%

: C5H6F2O4

: 98-88-4
benzoyl chloride

: 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose

A: 2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

B: 866473-33-8
C19H16F2O7

C: 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Conditions

Conditions	Yield
With pyridine; dmap In ethyl acetate at 60 - 65℃; for 6h; Product distribution / selectivity;

...Expand

: C19H16F2O7

: 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Conditions

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

Conditions	Yield
With dmap In ethyl acetate at 60 - 65℃; for 6.25h;

...Expand

: 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

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;

: 2-deoxy-2,2-difluoropentofuranos-1-ulose

: 98-88-4
benzoyl chloride

: 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Conditions

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

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;

: C8H8F2O5

: 122111-01-7
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate

Conditions

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

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

Raw Materials

114420-06-3

98-88-4

928797-50-6

95058-77-8

110-86-1

Downstream Products

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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):

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.