[ CAS No. 944559-46-0 ]

Name: 944559-46-0|Ethyl 2-(4-methylpent-2-enoyl)thiazole-4-carboxylate|97%
Brand: Ambeed
SKU: A243595
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Quality Control of [ 944559-46-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 944559-46-0 ]

SDS Specification

Alternatived Products of [ 944559-46-0 ]

Product Details of [ 944559-46-0 ]

CAS No. :	944559-46-0	MDL No. :	MFCD27635175
Formula :	C₁₂H₁₅NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCMCSYZGDZAHMF-AATRIKPKSA-N
M.W :	253.32 g/mol	Pubchem ID :	70332843
Synonyms :

Calculated chemistry of [ 944559-46-0 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.15
TPSA :	84.5 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.163 mg/ml ; 0.000643 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00709 mg/ml ; 0.000028 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.578 mg/ml ; 0.00228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Safety of [ 944559-46-0 ]

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 [ 944559-46-0 ]

* 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 [ 944559-46-0 ]
Downstream synthetic route of [ 944559-46-0 ]

[ 944559-46-0 ] Synthesis Path-Upstream 1~2

1
[ 78-84-2 ]
[ 160060-21-9 ]
[ 944559-46-0 ]

Reference： [1] Chemistry - A European Journal, 2017, vol. 23, # 24, p. 5842 - 5850
[2] Synlett, 2009, # 8, p. 1341 - 1345

2
[ 78-84-2 ]
[ 944559-46-0 ]

Yield	Reaction Conditions	Operation in experiment
2.5 g	at 60 - 70℃; for 45 h;	5.0 g of compound VI (R = Et, 0.01 mol) was dissolved in 25 ml of chloroform, Join 3.92g isobutyraldehyde, stirring temperature 60 ~ 70 ° C reaction 45h. After vacuum desolventizing with n-heptane 2.5g white solid was purified with a purity of 99.0percent.

Reference： [1] Patent: CN107382903, 2017, A, . Location in patent: Paragraph 0020-0022

[ 944559-46-0 ] Synthesis Path-Downstream 1~31

1
[ 944559-46-0 ]
[ 90719-32-7 ]
[ 1173162-52-1 ]

Reference： [1]Synlett,2009,p. 1341 - 1345

2
[ 944559-46-0 ]
[ 17016-83-0 ]
[ 1173162-54-3 ]

Reference： [1]Synlett,2009,p. 1341 - 1345

3
[ 944559-46-0 ]
[ 95530-58-8 ]
[ 1173162-55-4 ]

Reference： [1]Synlett,2009,p. 1341 - 1345

4
[ 78-84-2 ]
[ 160060-21-9 ]
[ 944559-46-0 ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 5842 - 5850
[2]Synlett,2009,p. 1341 - 1345

5
2-acetyl-4-ethoxycarbonylthiazolidine [ No CAS ]
[ 944559-46-0 ]