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2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate structure

CAS No:
122111-01-7
Formula:
C19H14F2O6
Chemical Name:
2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate
Synonyms:
D-erythro-Pentonic acid,2-deoxy-2,2-difluoro-,γ-lactone,3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate;2-Deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-dibenzoate;1254301-18-2
Categories:
Biochemical Engineering > Saccharides

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2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate Basic Attributes

Molecular Weight：

376.31

Exact Mass：

376.31

EC Number：

1592732-453-0

DSSTox ID：

DTXSID50431340

HScode：

2932190090

Characteristics

PSA：

78.9

XLogP3：

3.8

Appearance：

off-white solid

Density：

1.4±0.1 g/cm3

Melting Point：

117-119 °C(lit.)

Boiling Point：

437.2°C at 760 mmHg

Flash Point：

210.5±23.6 °C

Refractive Index：

1.571

Storage Conditions：

-20°C Freezer

Vapor Pressure：

7.61E-08mmHg at 25°C

Safety Information

wgk germany：

safety instructions：

24/25

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate Use and Manufacturing

Methods of Manufacturing

The experiment was repeated with quantities as given in example 1, method A. The residue obtained, after benzoylation, was analyzed by HPLC, which indicated erythrose 82percent, threose 8percent and the hydroxy acid 10percent. This mixture was dissolved in toluene 500moi and transferred into a 1 lit three-necked round bottom flask fitted with a stirrer, Dean and Stark apparatus carrying a condenser and a stopper. p-Tolunesulfonic acid, 2gms was added and the mixture was stirred at reflux and the water collected azeotropically. When the water collection had ceased, the reaction mixture was analyzed by HPLC. An aliquot was transferred into a test tube, cooled to about 60 C and washed with hot water 60 °C. Toluene layer was separated and concentrated and the residue was subject to HPLC analysis. The product indicated erythrose 90percent and threose 10percent. The hydroxy acid was absent. The reaction mixture was cooled to about 60 °C and hot water (60 °C) 100ml was added and the mixture was stirred for 15 minutes. Toluene layer was separated and concentrated under reduced pressure at 60 °C. The residue was taken in 350ml toluene and warmed to about 50 C. To the stirred solution hexane 350ml was added dropwise. At the end of the addition, the mixture was cooled first to 25 °C and subsequently to about 10 C to 15 C. The cooled mixture was stirred at 10 °C to 15 °C for about an hour. The solid was filtered, washed with a 1: 1 (v/v) mixture of toluene and hexane. The solid was dried at 60 °C. It showed HPLC purity of 99.8percent in erythrose, having mp 120-121 °C [a] 25o= +47. 8. ° Yield 50 gms (34percent).Add 250g of absolute ethanol to another clean reactor, 40 g of ethyl 2, 2-difluoro-D-erythro-3-hydroxy-(2, 2-dimethyl-1, 3-dioxolan-4-yl)propanoate, 18 g of concentrated hydrochloric acid, then, The heating is slowly heated to a reflux state for the incubation reaction for 12 hours.Distillation under reduced pressure, concentration is completed, and the temperature is lowered to about 20 C.Add 250g of ethyl acetate to the reactor, stir and dissolve evenly.Then, 23 g of pyridine and 1.7 g of DMAP were added, and 45 g of benzoyl chloride was added dropwise.During the dropping process, the temperature is controlled below 20 C, and the addition is completed.Then slowly heat up to reflux for 12 hours, after the end of the heat, then cool to 0 C, And control the temperature at 0 ~ 5 C, suction filtration, the filtrate is distilled under reduced pressure, When a large amount of solids precipitates, stop the distillation and start to cool down. When the temperature drops to 0 to 5 C, Filtering, The solid product of the compound of formula IV, 2-deoxy-2, 2-D-erythro-pentanose-1-one-3, 5-dibenzoate, 58.3 g was obtained in a yield of 98.5% and a content of 99.7%.37.6 g (0.10 mol) of the compound of formula I, 150 liters of tetrahydrofuran solvent was added to the reactor at room temperature, and then

Uses

Gemcitabine intermediate

Computed Properties

Molecular Weight:376.3
XLogP3:3.8
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:376.07584449
Monoisotopic Mass:376.07584449
Topological Polar Surface Area:78.9
Heavy Atom Count:27
Complexity:567
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-Deoxy-2,2-difluoro-D-erythro-pentafuranous-1-ulose-3,5-dibenzoate (122111-01-7)

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Guide of 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

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