[ CAS No. 42854-62-6 ] {[proInfo.proName]}

Name: 42854-62-6|L-Alanine benzyl ester p-toluenesulfonate salt|98%
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Quality Control of [ 42854-62-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 42854-62-6 ]

Product Details of [ 42854-62-6 ]

CAS No. :	42854-62-6	MDL No. :	MFCD00066143
Formula :	C₁₇H₂₁NO₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWOPHJSSBMABBD-QRPNPIFTSA-N
M.W :	351.42	Pubchem ID :	2802424
Synonyms :		Chemical Name :	L-Alanine benzyl ester p-toluenesulfonate salt

Calculated chemistry of [ 42854-62-6 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.09
TPSA :	115.07 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	3.76 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	5.29 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.955 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Safety of [ 42854-62-6 ]

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

Application In Synthesis of [ 42854-62-6 ]

* 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 [ 42854-62-6 ]
Downstream synthetic route of [ 42854-62-6 ]

[ 42854-62-6 ] Synthesis Path-Upstream 1~2

1
[ 56-41-7 ]
[ 104-15-4 ]
[ 100-51-6 ]
[ 42854-62-6 ]

Yield	Reaction Conditions	Operation in experiment
98.6%	at 50 - 62℃; for 5.5 h;	Into a 300 mL separable flask equipped with a thermometer, stirring apparatus and Dean Stark apparatus was charged 5.00 g (56.12 mmol) of L-alanine, 41.03 g (379.42 mmol) of benzyl alcohol and 12.81 g (67. 34 mmol) of p-toluenesulfonic acid, and mixed, then, the pressure was reduced from 101.3 kPa to 2.0 kPa. The reaction solution was heated, then, water started to be distilled at the inner temperature around 50°C, and the mixture was heated up to 62°C over a period of 2 hours. Under the same pressure and the same temperature, the mixture was stirred for 3.5 hours. The reaction solution was cooled down to 50°C, and 111.66 g of tert-butyl methyl ether was dropped over a period of 30 minutes, then, about 0.005 g (0.01 mmol) of p-toluenesulfonate of L-alanine benzyl ester was added. The mixture was stirred at 50°C for 30 minutes, then, 55.83 g of tert-butyl methyl ether was dropped over a period of 1 hour. The mixture was stirred at 50°C for 1 hour, then, cooled from 50°C to 0°C over a period of 5 hours, and the mixture was stirred at 0°C overnight. The mixture was subjected to a filtration treatment, and the resultant crystal was washed three times with 15.00 g of tert-butyl methyl ether of 0°C. After drying, 18.26 g of p-toluenesulfonate of L-alanine benzyl ester was obtained. The yield against L-alanine was 98.6percent. The optical purity of the p-toluenesulfonate of L-alanine benzyl ester was 99.9percent e.e. or more.
92%	for 4 h; Dean-Stark; Reflux	General procedure: The esterifications were carried out on L amino acids withthe exception of phenylglycine, the D enantiomer of whichwas used. A mixture of amino acid (0.05 mol), p-toluenesulfonicacid (0.06 mol), benzyl alcohol (0.25 mol) andcyclohexane (30 mL) was refluxed for 4 h using a Dean-Stark apparatus to separate water that was azeotroped outas it formed. The reaction mixture was cooled to roomtemperature and ethyl acetate (80 mL) was added. Afterstirring for 1 h, the precipitate was collected by filtrationand dried to give the corresponding benzyl ester p-toluenesulfonateas a white solid. According to this procedure,the amino acids 1–6 were converted into the correspondingbenzyl ester p-toluenesulfonates 1a–6a. The benzylationof 7 was accomplished in the same manner but in thepresence of more p-toluenesulfonic acid (0.11 mol) to givethe di-p-toluenesulfonate 7a as a white solid. The p-toluenesulfonate8a separated at the end of the reaction as anoil; instead of adding ethyl acetate, the supernatant wasremoved, the oily phase was washed with cyclohexane andthen poured into dichloromethane/aqueous Na2CO3. Afterremoving the water layer and evaporating dichloromethane,the residue was treated with hydrochloric methanol to give the corresponding hydrochloride as a white solid. Thebenzylation of 9 was prolonged over night and, at the endof the reaction, 9a separated as an oil, which was pouredinto dichloromethane/water. After removing the organiclayer, the water phase was made alkaline with NaHCO3 andextracted with ethyl acetate. The organic extract was concentratedto a small volume and a slight excess of p-toluenesulfonicacid was added to precipitate 9a as a white crystallinesolid.
72%	Dean-Stark; Reflux	To a solution of L-alanine (Scheme 2, compound 1-D) (1151.2 mg, 12.9 mmol, 1.00 eq) in 51 mL of toluene, were added (i) 23 mL of BnOH; and (ii) 2457.6 g of APTS.H₂O (14.2 mmol, 1.10 eq). Overcoming a Dean-Stark assembly and a condenser, the mixture was stirred at reflux overnight. After completion of the reaction, the mixture was concentrated in vacuo, dissolved in EtOAc (20 mL) and extracted with 1M HCl (3×20 mL). The combined extracts were washed with ether (4×20 mL), adjusted to pH 8-9 with NaHCO₃and extracted with EtOAc (4×20 mL). The combined EtOAc extracts were dried (MgSO₄), filtered through fritted glass and concentrated in vacuo. The residue was crystallized in a solution of APTS.H₂O (2457.6 mg, mmol, 1 eq) in 20 mL of diethyl ether to give intermediate compound 1-E (Scheme 2) as a white solid (3260.0 mg, (72percent; MS (ES) m/z 180.1 (MH)+).

Reference： [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 2, p. 339 - 345
[2] Patent: EP2062873, 2009, A1, . Location in patent: Page/Page column 6
[3] Amino Acids, 2017, vol. 49, # 5, p. 965 - 974
[4] Patent: US2016/97052, 2016, A1, . Location in patent: Paragraph 0308
[5] Journal of Antibiotics, 1998, vol. 51, # 8, p. 786 - 794
[6] Journal of Medicinal Chemistry, 2006, vol. 49, # 24, p. 7215 - 7226

2
[ 17831-01-5 ]
[ 104-15-4 ]
[ 42854-62-6 ]

Reference： [1] Letters in Organic Chemistry, 2010, vol. 7, # 1, p. 39 - 44

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Yield	Reaction Conditions	Operation in experiment
87%	With triethylamine; In dichloromethane; at -78 - 20℃; for 4h;Inert atmosphere;	General procedure: Anhydrous TEA (2.00 mol/equiv) was added dropwise to a stirred solution of the appropriate aryl dichlorophosphate (1.00 mol/equiv) and the appropriate amino acid ester salt (1.00 mol/equiv) in anhydrous DCM at -78 C. Following the addition, the reaction mixture was stirred at -78 C for 30 min, then at room temperature for 2-3.5 h. Formation of the desired compound was monitored by 31P NMR. After this period the solvent was removed under reduced pressure and the residue triturated with anhydrous diethyl ether. The precipitate was filtered under nitrogen and the solution was concentrated to give an oil. Most of the aryl phosphorochloridates synthesised were purified by flash column chromatography (eluting with ethyl acetate/petroleum ether 6:4).
87%	With triethylamine; In dichloromethane; at -78 - 20℃; for 2.5h;Inert atmosphere;	To a stirred solution of phenyldichlorophosphate 31 (0.30 mL, 2.00 mmol), l-alanine benzyl ester tosylate 32 (0.43 g, 2.00 mmol) in anhydrous DCM (15 mL), was added dropwise under an Ar atmosphere at -78 C anhydrous TEA (0.56 mL, 4.00 mmol). Following the addition the reaction mixture was stirred at -78 C for 30 min, then at room temperature for 2 h. Formation of the desired compound was monitored by 31P NMR. After this period the solvent was removed under reduced pressure and the residue triturated with anhydrous diethyl ether. The precipitate was filtered under nitrogen and the solution was concentrated to give a yellow oil (87%, 0.62 g). 1H NMR (CDCl3, 500 MHz): delta 7.33-7.28 (10H, m, PhO, OCH2Ph), 5.15-5.13 (2H, m, OCH2Ph), 4.18-4.13 (1H, m, CHNH), 1.46-1.44 (3H, m, CH3). 31P NMR (CDCl3, 202 MHz): delta 7.86, 7.52.

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; N,N-dimethyl-formamide;	EXAMPLE 12 Dibenzylphoshoryl-L-alanyl-L-prolyl-L-alanine L-arginine salt Dibenzylphosphoryl-L-alanyl-L-proline (1.4 g, 3.2 m mole), 1-hydroxybenzotriazol (476 mg, 3.5 m mole) and L-alanine benzylester p-toluene sulfonate (1.3 g, 3.5 m mole) were dissolved in DMF (5 ml), and WSC (0.64 ml) was added thereto while cooling to -15 C. The reaction was continued for 3 hours under cooling and then overnight at room temperature, and ethyl acetate (100 ml) was added thereto. The mixture was washed with 1N hydrochloric acid, 5% sodium bicarbonate and water in order, and dried with anhydrous sodium sulfate. The thus obtained solution was distilled under reduced pressure leaving an oily dibenzylphosphoryl-L-alanyl-L-prolyl-L-alanine benzylester material.
	In ethyl acetate; N,N-dimethyl-formamide;	Example 12 Dibenzylphosphoryl-L-alanyl-L-prolyl-L-alanine L-arginine salt: Dibenzylphosphoryl-L-alanyl-L-proline (1.4 g, 3.2 m mole), 1-hydroxybenzotriazol (476 mg, 3.5 m mole) and L-alanine benzylester p-toluene sulfonate (1.3 g, 3.5 m mole) were dissolved in DMF (5 ml), and WSC (0.64 ml) was added thereto while cooling to -15 C. The reaction was continued for 3 hours under cooling and then overnight at room temperature, and ethyl acetate (100 ml) was added thereto. The mixture was washed with 1N hydrochloric acid, 5% sodium bicarbonate and water in order, and dried with anhydrous sodium sulfate. The thus obtained solution was distilled under reduced pressure leaving an oily dibenzylphosphoryl-L-alanyl-L-prolyl-L-alanine benzylester material. Thus obtained oily material was dissolved in acetone (25 ml), and 1N sodium hydroxide (4 ml) was added thereto while cooling with ice.
	In ethyl acetate; N,N-dimethyl-formamide;	EXAMPLE 12 Dibenzylphosphoryl-L-alanyl-L-prolyl-L-alanine L-arginine salt: Dibenzylphosphoryl-L-alanyl-L-proline (1.4 g, 3.2 m mole), 1-hydroxybenzotriazol (476 mg, 3.5 m mole) and L-alanine benzylester p-toluene sulfonate (1.3 g, 3.5 m mole) were dissolved in DMF (5 ml), and WSC (0.64 ml) was added thereto while cooling to -15 C. The reaction was continued for 3 hours under cooling and then overnight at room temperature, and ethyl acetate (100 ml) was added thereto. The mixture was washed with 1N hydrochloric acid, 5% sodium bicarbonate and water in order, and dried with anhydrous sodium sulfate. The solvent was distilled off under reduced pressure to obtain an oily dibenzylphosphoryl-L-alanyl-L-prolyl-L-alanine benzylester.

Physical hazards
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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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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
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H302	Harmful if swallowed
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H304	May be fatal if swallowed and enters airways
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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
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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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. 42854-62-6 ] {[proInfo.proName]}

Quality Control of [ 42854-62-6 ]

Related Doc. of [ 42854-62-6 ]

Product Details of [ 42854-62-6 ]

Calculated chemistry of [ 42854-62-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 42854-62-6 ]

Application In Synthesis of [ 42854-62-6 ]

[ 42854-62-6 ] Synthesis Path-Upstream 1~2

[ 42854-62-6 ] Synthesis Path-Downstream 1~88

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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