[ CAS No. 1394941-05-9 ]

Name: 1394941-05-9|Ethyl 5-((ethoxycarbonyl)amino)thiazole-4-carboxylate|95+%
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SKU: A639625
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Quality Control of [ 1394941-05-9 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 1394941-05-9 ]

CAS No. :	1394941-05-9	MDL No. :	MFCD22689931
Formula :	C₉H₁₂N₂O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	244.27 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 1394941-05-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.79
TPSA :	105.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.617 mg/ml ; 0.00252 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0154 mg/ml ; 0.000063 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.18 mg/ml ; 0.00484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Safety of [ 1394941-05-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1394941-05-9 ]

* 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 [ 1394941-05-9 ]
Downstream synthetic route of [ 1394941-05-9 ]

[ 1394941-05-9 ] Synthesis Path-Upstream 1~1

1
[ 1394941-05-9 ]
[ 13479-88-4 ]

Reference： [1] Heterocycles, 2012, vol. 85, # 7, p. 1721 - 1726
[2] Patent: WO2018/137036, 2018, A1,

[ 1394941-05-9 ] Synthesis Path-Downstream 1~14

1
[ 1394941-05-9 ]
[ 13479-88-4 ]

Reference： [1]Heterocycles,2012,vol. 85,p. 1721 - 1726
[2]Patent: WO2018/137036,2018,A1

2
[ 1394941-05-9 ]
[ 5021-69-2 ]

Yield	Reaction Conditions	Operation in experiment
74%	With ammonium hydroxide In ethanol; water at 40℃; Reflux;
71%	With ammonium hydroxide In ethanol; water at 40 - 80℃; for 0.5h;	1 Ethyl (4-carbamoylthiazol-5-yl,)carbamate (intermediate 19, Scheme 3); based on literature procedures (Shu, L. eta. Heterocycles. 2012, 85, 1721-1726) In a pressure vessel, compound 18 was dissolved in ethanol (0.8 ml) and stirred at 40°C until all the solid was completely dissolved. To this solution water (1.6 ml) was added, followed by ammonium hydroxide (5.8 ml, 84 mmol), and then heated at 80°C for 30 mm. After cooling to room temperature, the resulting solid was collected by filtration, rinsed with several portions of water, and dried in vacuo. Product 19 was isolated as a white solid (510 mg, 7 1%). ‘H NMR (500 MHz, DMSO-d6) ö 10.89 (s, 1H), 8.58 (s, 1H), 7.83 (d, J= 49.4 Hz, 2H), 4.23 (q, J= 7.1 Hz, 2H), 1.27 (t, J= 7.1 Hz, 3H). MS [ESIH1 m/z: 216.10 [M + H].

Reference： [1]Location in patent: experimental part Shu, Lianhe; Alabanza, Lady Mae; Gu, Chen [Heterocycles, 2012, vol. 85, # 7, p. 1721 - 1726]
[2]Current Patent Assignee: SEBAG; TSANTRIZOS - WO2018/137036, 2018, A1 Location in patent: Paragraph 00229

3
[ 2999-46-4 ]
[ 16182-04-0 ]
[ 1394941-05-9 ]

Yield	Reaction Conditions	Operation in experiment
92%	Stage #1: Ethyl isocyanoacetate With potassium <i>tert</i>-butylate In tetrahydrofuran at -25℃; for 0.25h; Inert atmosphere; Stage #2: Ethoxycarbonyl isothiocyanate In tetrahydrofuran at -25 - 0℃; for 0.833333h; Inert atmosphere;

Reference： [1]Location in patent: experimental part Shu, Lianhe; Alabanza, Lady Mae; Gu, Chen [Heterocycles, 2012, vol. 85, # 7, p. 1721 - 1726]

4
[ 1394941-05-9 ]
tert-butyl 2-(5,7-dioxo-4H-thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: water; lithium hydroxide / tetrahydrofuran; ethanol / 6 h / 60 °C 2: O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate; triethylamine / acetonitrile / 0.33 h / 20 °C 3: 1,1'-carbonyldiimidazole; 1,8-diazabicyclo[5.4.0]undec-7-ene / tetrahydrofuran / 20 °C