[ CAS No. 1175536-50-1 ] {[proInfo.proName]}

Name: 1175536-50-1|(2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate|97%
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SKU: A125292
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2D 3D

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Quality Control of [ 1175536-50-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1175536-50-1 ]

SDS Specification

Alternatived Products of [ 1175536-50-1 ]

Product Details of [ 1175536-50-1 ]

CAS No. :	1175536-50-1	MDL No. :	MFCD28964178
Formula :	C₁₃H₁₇F₂N₃O₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWPFLARVZWFRBO-DAIXLEOSSA-N
M.W :	365.35	Pubchem ID :	112500554
Synonyms :

Calculated chemistry of [ 1175536-50-1 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.77
TPSA :	133.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	4.98 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	5.22 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.513 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Safety of [ 1175536-50-1 ]

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 [ 1175536-50-1 ]

* 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.

Upstream synthesis route of [ 1175536-50-1 ]
Downstream synthetic route of [ 1175536-50-1 ]

[ 1175536-50-1 ] Synthesis Path-Upstream 1~2

1
[ 288-88-0 ]
[ 75-75-2 ]
[ 1175536-50-1 ]

Yield	Reaction Conditions	Operation in experiment
89.7%	Stage #1: for 1 h;	In the 1L added three-opening bottle 52.9g (0.24 µM) trimethyl protoiodide sulphone, 2.15g (0.014 µM) L - menthol, 6.3g (0.024 µM) triphenylphosphine, 9.6g (0.48 µM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 °C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 °C insulation 20h, sampling HPLC detection, compound III 0.03percent, compound compound IV 99.8percent, ee value 99.3percent. The temperature to 20 °C, adding 16.5g (0.24 µM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99percent, yield 89.7percent. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 °C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 °C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 °C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10percent of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 °C) get 18g yellow solid, solid then 20percent ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8percent, ee value 99.1percent, the overall yield 71percent (calculated to lactic acid methyl ester).

Reference： [1] Patent: CN106749202, 2017, A, . Location in patent: Paragraph 0037; 0042; 0046

2
[ 288-88-0 ]
[ 75-75-2 ]
[ 1774-47-6 ]
[ 127001-03-0 ]
[ 1175536-50-1 ]

Reference： [1] Organic Process Research and Development, 2009, vol. 13, # 4, p. 716 - 728

[ 1175536-50-1 ] Synthesis Path-Downstream 1~2

1
[ 1175536-50-1 ]
[ 127000-90-2 ]

Yield	Reaction Conditions	Operation in experiment
78%	Stage #1: 1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxybutyl]-1H-[1,2,4]triazole methanesulfonate salt With methanesulfonyl chloride; triethylamine In tetrahydrofuran; tert-butyl methyl ether at 2℃; for 1h; Large scale reaction; Stage #2: With sodium hydroxide In tetrahydrofuran; tert-butyl methyl ether; water Large scale reaction;
13.4 g	With methanesulfonyl chloride; triethylamine In tetrahydrofuran at -10 - -5℃; for 1h;	3 Example 3 In the 1L added three-opening bottle 52.9g (0.24 µM) trimethyl protoiodide sulphone, 2.15g (0.014 µM) L - menthol, 6.3g (0.024 µM) triphenylphosphine, 9.6g (0.48 µM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 °C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 °C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 °C, adding 16.5g (0.24 µM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 °C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 °C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 °C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 °C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).

Reference： [1]Location in patent: experimental part Pesti, Jaan; Chen, Chien-Kuang; Spangler, Lori; DelMonte, Albert J.; Benoit, Serge; Berglund, Derek; Xbien, Derek; Brodfuehrer, Paul; Chan, Yeung; Corbett, Elisabeth; Costello, Carrie; DeMena, Paul; Discordia, Robert P.; Doubleday, Wendel; Gao, Zhinong; Gingras, Stephane; Grosso, John; Haas, Oscar; Kacsur, David; Lai, Chiajen; Leung, Simon; Miller, Melanie; Muslehiddinoglu, Jale; Nguyen, Nina; Qiu, Jun; Olzog, Martina; Reiff, Emily; Thoraval, Dominique; Totleben, Michael; Vanyo, Dale; Vemishetti, Purushotham; Wasylak, John; Wei, Chenkou [Organic Process Research and Development, 2009, vol. 13, # 4, p. 716 - 728]
[2]Current Patent Assignee: VALIANT CO., LTD. - CN106749202, 2017, A Location in patent: Paragraph 0037; 0042; 0046

2
[ 288-88-0 ]
[ 75-75-2 ]
(2R,3S)-3-(2',4'-difluorophenyl)-3,4-epoxy-2-butyl-[3,4,5,6-tetrahydro-2H-pyran-2-yl]ether [ No CAS ]
[ 1175536-50-1 ]

Yield	Reaction Conditions	Operation in experiment
89.7%		In the 1L added three-opening bottle 52.9g (0.24 muM) trimethyl protoiodide sulphone, 2.15g (0.014 muM) L - menthol, 6.3g (0.024 muM) triphenylphosphine, 9.6g (0.48 muM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 C, adding 16.5g (0.24 muM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).

Reference： [1]Patent: CN106749202,2017,A .Location in patent: Paragraph 0037; 0042; 0046

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Code	Phrase
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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. 1175536-50-1 ] {[proInfo.proName]}

Quality Control of [ 1175536-50-1 ]

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[ 1175536-50-1 ] Synthesis Path-Upstream 1~2

[ 1175536-50-1 ] Synthesis Path-Downstream 1~2

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Fluorinated Building Blocks

Aryls

Alcohols

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Triazoles

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[ 1175536-50-1 ]

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[ 1175536-50-1 ]

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[ 1175536-50-1 ]