[ CAS No. 55357-38-5 ] {[proInfo.proName]}

Name: 55357-38-5|2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulfonate|95%
Brand: Ambeed
SKU: A210585
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Quality Control of [ 55357-38-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55357-38-5 ]

SDS Specification

Alternatived Products of [ 55357-38-5 ]

Product Details of [ 55357-38-5 ]

CAS No. :	55357-38-5	MDL No. :	MFCD00079051
Formula :	C₁₂H₂₁NO₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVGVMQVOCJNXNJ-UHFFFAOYSA-M
M.W :	275.36	Pubchem ID :	10923804
Synonyms :

Calculated chemistry of [ 55357-38-5 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.1
TPSA :	85.81 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.34
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-2.39
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.41

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 :	2.92 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	2.91 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	15.2 mg/ml ; 0.0551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Safety of [ 55357-38-5 ]

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 [ 55357-38-5 ]

* 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 [ 55357-38-5 ]
Downstream synthetic route of [ 55357-38-5 ]

[ 55357-38-5 ] Synthesis Path-Upstream 1~2

1
[ 36653-82-4 ]
[ 55357-38-5 ]
[ 58066-85-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 2009, vol. 44, # 12, p. 4970 - 4977

2
[ 108-01-0 ]
[ 80-48-8 ]
[ 55357-38-5 ]

Yield	Reaction Conditions	Operation in experiment
95%	at 20℃; for 24 h;	22.3 g (250 mmol) of dimethylaminoethanol and 1 L of THF were placed in a four-necked flask (2 L), and the mixture was stirred at room temperature. 250 mL of a THF solution of 51.2 g (275 mol) of methyl tosylate was added dropwise and the mixture was stirred at room temperature for 24 hours. THF was distilled off, and the desired product was purified by recrystallization with 1 L of acetone. Colorless solid Yield 95percent.

Reference： [1] Russian Chemical Bulletin, 1998, vol. 47, # 8, p. 1547 - 1549
[2] Tetrahedron Letters, 2009, vol. 50, # 28, p. 4092 - 4095
[3] Patent: JP5751578, 2015, B2, . Location in patent: Paragraph 0017
[4] European Journal of Medicinal Chemistry, 2009, vol. 44, # 12, p. 4970 - 4977
[5] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1988, vol. 37, p. 2293 - 2296[6] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1988, # 11, p. 2542 - 2545

[ 55357-38-5 ] Synthesis Path-Downstream 1~88

1
[ 17966-16-4 ]
[ 55357-38-5 ]
[ 816-94-4 ]

Yield	Reaction Conditions	Operation in experiment
59%		(R) -1,2-glyceryl distearate-glycerol-3-phosphatidic acid (0.2 g, 0.28 mmol)Was added to 60 mL of dry pyridine,It was heated at 50 0.5h,Then, <strong>[55357-38-5]choline p-toluenesulfonate</strong> (0.84 g, 3 mmol)And trichloroacetonitrile 5mL,The reaction was continued at 50 36h,Concentration under reduced pressure crude,Flash column chromatography (developing solvent CHCl3-CH3OH-H2O, 15: 5: 1) gave a white gel, 0.13 g, 59% yield.

Reference： [1]Patent: CN103408588,2016,B .Location in patent: Paragraph 0045; 0046
[2]Journal of Organic Chemistry,1988,vol. 53,p. 5547 - 5549

2
[ 55357-38-5 ]
[ 84415-89-4 ]
[ 91326-84-0 ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7305 - 7314
[2]Tetrahedron Letters,1988,vol. 29,p. 4393 - 4396

3
[ 55357-38-5 ]
[ 169218-65-9 ]
2'-(trimethylammonioethyl) 4-(hexadecyloxy)-3(S)-methoxybutanephosphonate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 297 - 299
[2]Journal of Medicinal Chemistry,1994,vol. 37,p. 425 - 430

4
[ 55357-38-5 ]
[ 149035-24-5 ]
(S)-3-Acetyloxy-4-octadecyloxybutyl-1-phosphonylcholine [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,1993,vol. 71,p. 206 - 209

5
[ 108-01-0 ]
[ 80-48-8 ]
[ 55357-38-5 ]

Yield	Reaction Conditions	Operation in experiment
95%	In tetrahydrofuran; at 20℃; for 24h;	22.3 g (250 mmol) of dimethylaminoethanol and 1 L of THF were placed in a four-necked flask (2 L), and the mixture was stirred at room temperature. 250 mL of a THF solution of 51.2 g (275 mol) of methyl tosylate was added dropwise and the mixture was stirred at room temperature for 24 hours. THF was distilled off, and the desired product was purified by recrystallization with 1 L of acetone. Colorless solid Yield 95%.

Reference： [1]Russian Chemical Bulletin,1998,vol. 47,p. 1547 - 1549
[2]Tetrahedron Letters,2009,vol. 50,p. 4092 - 4095
[3]Patent: JP5751578,2015,B2 .Location in patent: Paragraph 0017
[4]European Journal of Medicinal Chemistry,2009,vol. 44,p. 4970 - 4977
[5]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1988,vol. 37,p. 2293 - 2296
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1988,p. 2542 - 2545

6
[ 55357-38-5 ]
2-Allyl-[1,3,2]dithiaphospholane 2-sulfide [ No CAS ]
C₈H₁₈NOPS₂ [ No CAS ]