[ CAS No. 175712-02-4 ] {[proInfo.proName]}

Name: 175712-02-4|((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate|98%
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SKU: A149740
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Quality Control of [ 175712-02-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 175712-02-4 ]

Product Details of [ 175712-02-4 ]

CAS No. :	175712-02-4	MDL No. :	MFCD28009665
Formula :	C₂₀H₁₈ClF₂N₃O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUPORSBDFSRGHD-XOBRGWDASA-N
M.W :	469.89	Pubchem ID :	46223299
Synonyms :

Calculated chemistry of [ 175712-02-4 ]

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.29
TPSA :	91.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00742 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00536 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.18
Solubility :	0.0000308 mg/ml ; 0.0000000655 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.21

Safety of [ 175712-02-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 175712-02-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 175712-02-4 ]

[ 175712-02-4 ] Synthesis Path-Downstream 1~13

1
[ 106-41-2 ]
[ 175712-02-4 ]
[ 2374148-59-9 ]

Yield	Reaction Conditions	Operation in experiment
93%	With potassium carbonate In N,N-dimethyl-formamide at 110℃;

Reference： [1]Hepperle, Michael; Eckert, Jeffrey; Gala, Dinesh; Shen, Lan; Anderson Evans; Goodman, Andrew [Tetrahedron Letters, 2002, vol. 43, # 18, p. 3359 - 3363]

2
((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate [ No CAS ]
[ 171228-49-2 ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 3359 - 3363

3
[ 175712-02-4 ]
[ 454479-37-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 93 percent / K₂CO₃ / dimethylformamide / 110 °C 2: 5 percent / (+)-BINAP; NaOtBu / Pd₂(dba)3 / toluene / 80 - 90 °C

Reference： [1]Hepperle, Michael; Eckert, Jeffrey; Gala, Dinesh; Shen, Lan; Anderson Evans; Goodman, Andrew [Tetrahedron Letters, 2002, vol. 43, # 18, p. 3359 - 3363]

4
[ 175712-02-4 ]
[ 170985-86-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 93 percent / K₂CO₃ / dimethylformamide / 110 °C 2: 51 percent / BINAP; t-BuONa / Pd₂(dba)3 / toluene / 12 h / 80 °C

Reference： [1]Hepperle, Michael; Eckert, Jeffrey; Gala, Dinesh; Shen, Lan; Anderson Evans; Goodman, Andrew [Tetrahedron Letters, 2002, vol. 43, # 18, p. 3359 - 3363]

5
[ 98-60-2 ]
[ 160709-02-4 ]
((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap In dichloromethane at 0 - 20℃; for 3h;	4.g To a solution of (-)-(5R-cis)-5-(2,4- difluorophenyl)-5-[(lH-l,2,4-triazole-l-yl) methyl] -tetrahyro-3-furanmethanol (42g) in dichloromethane (420ml), 4-dimethylamino pyridine (30g) was added. The reaction mixture was cooled to 0 °C and 4-chlorobenzenesulfonylchloride (44.77g) was added while maintaining the temperature at 0-5 °C. The resulting mixture was stirred for 3 hours at ambient temperature. After completion of reaction (monitored by TLC), reaction mass was washed with (2x300ml) of 5N solution of hydrochloric acid and saturated solution of sodium bicarbonate (300ml). The organic layer was separated and dried over sodium sulfate. The solvent was evaporated and the residue was dissolved in ethanol (300ml) and stirred for 4 hours. The resulting mixture was cooled, filtered and washed with ethanol to obtain 33.6g of the title compound as a white solid having purity of 99.90% by HPLC.
1.32 kg	With pyridine In dichloromethane at 10 - 20℃; for 6h; Large scale;	28; 29 Process for preparation of [(3S,5R)-5-(2,4-Difluorophenyl)-5-(lH-l,2,4- triazol-l-ylmethyl)tetrahydrofuran-3-yl]methyl-4-chlorobenzenesulfonate: [(3R,5R)-5-(2,4-Difluorophenyl)-5-(lH-l,2,4-triazol-l-ylmethyl)tetrahydrofuran- 3-yl]methanol (1 kg) was added to the Flask along with Dichloromethane (7 lit) at room temperature and stirred to dissolve. Then 4-Chloro benzene sulfonyl chloride (1.5 kg) was added and stirred to dissolve, then cooled to 10-15°C. Then Pyridine (2.5 lit) was slowly added for lhr and then the temperature was raised to room temperature and maintained for 5 hrs. Water (5 lit) was added and stirred for 15 min. Then Dichloromethane layer and aqueous layer were separated and Dichloromethane layer was dried over Sodium sulphate and distilled under vacuum at below 50°C and co-distilled with Isopropyl alcohol (1 lit). Mixture of Isopropyl alcohol (4 lit) and Water (3 lit) was added into reaction mass and heated to temperature of 70-75°C and maintained up to material dissolved, then cooled to Room temperature and maintained for 2 hr. Filtered the product and washed with mixture of Isopropyl alcohol and Water.Yield: 1.32Kg; HPLC: 99%.

Reference： [1]Current Patent Assignee: IND-SWIFT LABORATORIES LIMITED - WO2009/141837, 2009, A2 Location in patent: Page/Page column 21-22
[2]Current Patent Assignee: METROCHEM API PVT - WO2019/77627, 2019, A1 Location in patent: Page/Page column 9; 30; 31

6
[ 184177-83-1 ]
((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate [ No CAS ]
[ 170985-86-1 ]

Yield	Reaction Conditions	Operation in experiment
		To a stirred solution of (lS)-(2S)-2-(2-benzyloxy-l-ethyl-propyl)-4-{4-[4-(4-hydroxy-phenyl)- piperazin-l-yl]-phenyl}-2,4-dihydro-[l,2,4]triazole-3-one (1Og) in dimethylsulfoxide (100ml), a solution of sodium hydroxide (1.3g) in water (5ml) was added at ambient temperature and stirred for 15 minutes. To the resulting mixture (-)-(5R-cis)-5-(2,4-difluorophenyl)-5-[(lH-l,2,4- triazole-1-yl) methyl] -tetrahyro-3 -furanmethanol-4-chlorobenzene sulphonate (10.0 g) was added, raising the temperature to 35-45 C and stirred at the same temperature for 10-12 hours. To the resulting solution water was added and stirred for 60 minutes. The resulting mixture was filtered to obtain 12.5g of the title compound having purity of 97.0% by HPLC.
1.28 kg		2-[(l S2S)-l-Ethyl-2-benzyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-l- piperozinyl] phenyl]-3H-l,2,4-triazol-3-one (1 kg) was added to the flask along with Dimethylsulfoxide (8 lit) at room temperature and stirred for 15 min. Solution of Sodium hydroxide (0.15 kg) in Water (0.3 lit) was added at same temperature and maintained for 1 hr. ((3S,5R)-5-((lH-l,2,4-triazol-l-yl) methyl)-5-(2,4- difluorophenyl)-tetrahydrofuran-3-yl)methyl-4-chlorobenzene sulfonate (1.2 kg) was added and maintained for 4-5 hrs. Water (10 lit) was added to the reaction mixture and stirred for 15 min. Ethyl acetate (7.5 lit) was added and stirred for 15 min. Aqueous layer and Ethyl acetate layer were separated and aqueous layer was extracted with Ethyl acetate (3 lit). Aqueous layer and Ethyl acetate layer were separated and total aqueous layer was washed with Water (5 lit) and stirred for 15 min. Aqueous layer and Ethyl acetate layer were separated and aqueous layer was washed with brine solution and stirred for 15 min. Aqueous layer and Ethyl acetate layer were separated and Ethyl acetate layer was dried with Sodium sulfate and distilled under vacuum at below 50C. The resultant crude was treated with Isopropyl alcohol (10 lit) and heated to 75-80C, maintained for material dissolved and charged with activated Carbon (0.05 kg) and maintained for 1 hr. The material was filtered through the Hyflow bed and washed with Isopropyl alcohol (1 lit). The resultant mass was cooled to room temperature, maintained for 2 hrs, filtered the solid and washed with Isopropyl alcohol (1 lit).Yield: 1.28Kg; HPLC: 98%

Reference： [1]Patent: WO2009/141837,2009,A2 .Location in patent: Page/Page column 23
[2]Patent: WO2019/77627,2019,A1 .Location in patent: Page/Page column 14; 34

7
(1S)-(2S)-2-(1-ethyl-2-hydroxy-propyl)-4-{4-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]triazol-3-one hydrochloride [ No CAS ]
((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate [ No CAS ]
[ 171228-49-2 ]

Yield	Reaction Conditions	Operation in experiment
		To a stirred solution of (lS)-(2S)-2-(l-ethyl-2-hydroxy-. propyl)-4- {4- [4-(4-hydroxy-phenyl)-piperazin- 1 -yl] -phenyl} -2,4-dihydro- [ 1 ,2,4]triazol-3 -one obtained above in dimethylsulfoxide (140ml), a solution of sodium hydroxide (5.15g) in water was added at ambient temperature and stirred for 15 minutes. The reaction mixture was cooled to 10 0C and (-)-(5R-cis)-5-(2,4-difluorophenyl)-5-[(lH-l,2,4-triazole-l-yl)methyl]-tetrahyro-3- furanmethanol-4-chlorobenzenesulphonate (30.0 g) was added. The temperature of the reaction mass was raised to 35-40 C with stirring for 10-12 hours. To the resulting solution, water was added dropwise and further stirred for 60 minutes. The resulting mixture was filtered to obtain 36.4 g of the crude title compound as a white solid having purity of 97.0% by HPLC. The crude posaconazole was taken in methanol (360ml) and was stirred at reflux temperature for 30 minutes followed by cooling at ambient temperature. The precipitated product was filtered and washed with chilled methanol (50ml) and dried to obtain 32g of the title compound having purity of 99.5% by HPLC.

Reference： [1]Patent: WO2009/141837,2009,A2 .Location in patent: Page/Page column 22

8
[ 2243786-01-6 ]
[ 175712-02-4 ]
[ 2243785-85-3 ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium hydroxide In dimethyl sulfoxide at 20 - 35℃; for 3h;	15 Preparation of 4-(4-(4-(4-((3R,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-di) Fluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl-1-((2R,3R)-2-(benzyloxy)-3-pentyl)- 1H-1,2,4-triazole-5(4H)-one (Compound 6b) Add to a 100ml single-mouth bottle1-((2R,3R)-2-(Benzyloxy)-pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)- 1H-1,2,4-triazole-5(4H)-one (2g, 3.9mmol, 1 eq.), ((3S,5R)-5-((1H-1,2,4-triazole-1) -yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate (2.2 g, 4.68 mmol, 1.2 eq.)And DMSO (10ml), stir and dissolve, add 50wt% NaOH (400mg) solution, react at room temperature (20 ~ 35°C).TLC showed complete reaction after 3 h.Water (50 ml) was added dropwise to the reaction mixture, and the solid was precipitated, stirred for 30 min, filtered, filtered, washed with water (10 ml), and isopropyl alcohol (3 ml) to give 8.2 g of solid.Crystallization from isopropanol gave 2.7 g of a white solid, yield 88%

Reference： [1]Current Patent Assignee: YANGTZE RIVER PHARMACEUTICAL GROUP CO LTD; CHINA NATIONAL PHARMACEUTICAL GROUP CORPORATION - CN108341754, 2018, A Location in patent: Paragraph 0187-0189

9
[ 2376345-48-9 ]
[ 175712-02-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1.1: sodium tetrahydroborate; lithium bromide / tetrahydrofuran / 0.5 h / 0 - 5 °C / Inert atmosphere; Large scale 2.1: triethylamine / dichloromethane / 6 h / 10 - 20 °C / Large scale 3.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 20 °C / Large scale 3.2: 12 h / 110 - 115 °C / Large scale 4.1: hydrogenchloride / acetone; water / 3 h / 10 - 15 °C / Large scale 5.1: pyridine / dichloromethane / 6 h / 10 - 20 °C / Large scale

Reference： [1]Current Patent Assignee: METROCHEM API PVT - WO2019/77627, 2019, A1

10
[ 182210-71-5 ]
[ 175712-02-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 6 h / 10 - 20 °C / Large scale 2.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 20 °C / Large scale 2.2: 12 h / 110 - 115 °C / Large scale 3.1: hydrogenchloride / acetone; water / 3 h / 10 - 15 °C / Large scale 4.1: pyridine / dichloromethane / 6 h / 10 - 20 °C / Large scale

Reference： [1]Current Patent Assignee: METROCHEM API PVT - WO2019/77627, 2019, A1

11
[ 1708102-80-0 ]
[ 175712-02-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 3 h / 20 °C / Large scale 1.2: 12 h / 110 - 115 °C / Large scale 2.1: hydrogenchloride / acetone; water / 3 h / 10 - 15 °C / Large scale 3.1: pyridine / dichloromethane / 6 h / 10 - 20 °C / Large scale

Reference： [1]Current Patent Assignee: METROCHEM API PVT - WO2019/77627, 2019, A1

12
[ 1708102-81-1 ]
[ 175712-02-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: hydrogenchloride / acetone; water / 3 h / 10 - 15 °C / Large scale 2: pyridine / dichloromethane / 6 h / 10 - 20 °C / Large scale

Reference： [1]Current Patent Assignee: METROCHEM API PVT - WO2019/77627, 2019, A1

13
[ 184177-83-1 ]
((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate [ No CAS ]
[ 171228-49-2 ]

Reference： [1]Patent: WO2019/77627,2019,A1

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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 175712-02-4 ] {[proInfo.proName]}

Quality Control of [ 175712-02-4 ]

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[ 175712-02-4 ] Synthesis Path-Downstream 1~13

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