[ CAS No. 16311-69-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 16311-69-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16311-69-6 ]

SDS Specification

Alternatived Products of [ 16311-69-6 ]

Product Details of [ 16311-69-6 ]

CAS No. :	16311-69-6	MDL No. :	MFCD00011958
Formula :	C₇H₁₂INOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDNOYVMHHMSZJV-UHFFFAOYSA-M
M.W :	285.15	Pubchem ID :	9838770
Synonyms :

Calculated chemistry of [ 16311-69-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.83
TPSA :	52.35 ?2

Pharmacokinetics

GI absorption :	Low
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.01
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	-2.58
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.256 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.59 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	9.71 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Safety of [ 16311-69-6 ]

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 [ 16311-69-6 ]

* 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.

Downstream synthetic route of [ 16311-69-6 ]

[ 16311-69-6 ] Synthesis Path-Downstream 1~10

1
[ 137-00-8 ]
[ 74-88-4 ]
[ 16311-69-6 ]

Yield	Reaction Conditions	Operation in experiment
96.3%	for 2h;Reflux;	5-(2-hydroxyethyl)-4-methylthiazole 7 (3.0 g, 21.0 mmol) and methyl iodide (2.64 mL, 42.0 mmol) were mixed and refluxed for 2 h. After evaporation of excess methyl iodide, to the residual brown syrup was added ether (50 mL) and stirred for 30 min, the precipitate was filtered to get 17 as a pale-yellow solid (5.76 g, 96.3%). Mp: 82-84 C; 1H NMR (D2O, ppm): 4.14 (s, 3 H, CH3N), 3.90 (t, 2 H, CH2CH2O, J = 5.6 Hz), 3.19 (t, 2 H, CH2CH2O, J = 6.0 Hz), 2.53 (s, 3 H, CCH3).
96.2%	at 50℃; for 2h;	5-(2-Hydroxyethyl)-4-methylthiazole (100.0 g, 698.2 mmol) and methyl iodide (100.0 mL, 1500.0 mmol) were mixed and refluxed for 2 h. After evaporation of excess methyl iodide, to the residual brown syrup was added ether (100 mL) and stirred for 30 min, the precipitate was filtered to yield 9 as a pale-yellow solid (191.4 g, 96.2%). Mp: 82-84 C. 1H-NMR (DMSO-d6, ppm): 2.43 (s, 3H), 3.03 (t, 2H, J = 5.5 Hz), 3.63 (t, 2H, J = 5.6 Hz), 4.09 (s, 3H), 9.96 (s, 1H); MS m/z [M]+ calculated for C7H12NS+: 158.1; found: 158.1.
93%	at 70℃; for 4h;	Take 2- (4-methyl-5-thiazolyl) ethanol8.6 g (60 mmol) was added dropwise to 17.04 g (120 mmol) of methyl iodide, and the mixture was heated to 70 C and stirred for 4 hours. The solution was monitored by thin layer chromatography. After completion of the reaction, the excess methyl iodide was distilled off to give 15.9 g of a yellow powder as a solid, the yield was 93%, and the reaction was carried out without purification.

191.4 g

for 2h;Reflux;

4-Methyl-5-thiazole ethanol (100 g, 698.2 mmol) And iodomethane (100 ml, 1500. Ommol) The mixture was heated to reflux in an oil bath, 2h after the reaction was complete. After removing excess methyl iodide under reduced pressure, The iodide was obtained as a yellow crystalline solid N, 4-dimethyl-5- [2- (hydroxy) ethyl] thiazole (191.4 g)

Reference： [1]Theranostics,2019,vol. 9,p. 6532 - 6549
[2]European Journal of Medicinal Chemistry,2011,vol. 46,p. 3651 - 3661
[3]Molecules,2016,vol. 21
[4]Patent: CN106543194,2017,A .Location in patent: Paragraph 0079; 0080; 0081
[5]Tetrahedron,2008,vol. 64,p. 8797 - 8800
[6]Journal of the American Chemical Society,1935,vol. 57,p. 1849
[7]Patent: CN107286114,2017,A .Location in patent: Paragraph 0103; 0108; 0109

2
[ 542-85-8 ]
[ 16311-69-6 ]
[ 23972-02-3 ]