[ CAS No. 53137-27-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 53137-27-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 53137-27-2 ]

SDS Specification

Alternatived Products of [ 53137-27-2 ]

Product Details of [ 53137-27-2 ]

CAS No. :	53137-27-2	MDL No. :	MFCD00052943
Formula :	C₆H₇NO₂S	Boiling Point :	-
Linear Structure Formula :	(CH₃)₂C₃NSCOOH	InChI Key :	MQGBARXPCXAFRZ-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	736488
Synonyms :

Calculated chemistry of [ 53137-27-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.01
TPSA :	78.43 ?2

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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.16 mg/ml ; 0.00736 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.213 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.85 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Safety of [ 53137-27-2 ]

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 [ 53137-27-2 ]

* 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 [ 53137-27-2 ]

[ 53137-27-2 ] Synthesis Path-Downstream 1~10

1
[ 28599-52-2 ]
[ 53137-27-2 ]

Reference： [1]Zhurnal Obshchei Khimii,1956,vol. 26,p. 66; engl. Ausg. S. 65

2
[ 53137-27-2 ]
[ 100-35-6 ]
2,4-dimethyl-thiazole-5-carboxylic acid-(2-diethylamino-ethyl ester) [ No CAS ]

Reference： [1]Journal of the Chemical Society,1946,p. 91

3
[ 53137-27-2 ]
[ 258521-35-6 ]

Reference： [1]Journal of the Chemical Society,1945,p. 601

4
[ 7210-77-7 ]
[ 53137-27-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	With sodium hydroxide; In ethanol; water; for 4h;Reflux;	General procedure: The appropriate ethyl ester (1c, 3c) (5.8 mmol) was refluxed for4 h in a mixture of equal volumes of aqueous 10% NaOH (20 mL) andEthanol (20 mL). After completion of the reaction, ethanol wasevaporated under reduced pressure and the remaining solutionwasthen extracted with ethyl acetate. The organic layer was discardedwhile the aqueous layer was acidified to pH 3 with aqueous 10%hydrochloric acid. The mixturewas then evaporated under reducedpressure and the solid obtained was then dissolved in methanolwhile the remaining insoluble NaCl was discarded. Evaporating themethanol afforded the desired pure acids 1d and 3d.
	With potassium hydroxide; In methanol; water;	After 9.7 g of potassium hydroxide were added to 50 ml of methanol and 50 ml of water, 10.2 g of ethyl 2,4-dimethyl-5-thiazolecarboxylate were added dropwise thereto at room temperature. The reaction was conducted at room temperature for 1 hour, and the reaction mixture was then acidified with 2-N hydrochloric acid. After methanol was distilled off, the crystals were collected through filtration, washed with water, and dried to obtain 6.6 g of the Compound No. 2.1 of the present invention. melting point: from 220 to 225 C.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 180,p. 154 - 170
[2]Justus Liebigs Annalen der Chemie,1890,vol. 259,p. 266
[3]Patent: US5817829,1998,A

5
[ 7210-77-7 ]
[ 53137-27-2 ]
[ 66806-33-5 ]

Reference： [1]Proceedings - Indian Academy of Sciences, Section A,1945,p. 362,376

6
[ 53137-27-2 ]
[ 111-71-7 ]
[ 113366-49-7 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3585 - 3588
[2]Journal of the Chemical Society. Perkin transactions I,1991,p. 2417 - 2428

7
[ 53137-27-2 ]
[ 100-52-7 ]
[ 113366-48-6 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3585 - 3588
[2]Journal of the Chemical Society. Perkin transactions I,1991,p. 2417 - 2428

8
[ 53137-27-2 ]
[ 75-03-6 ]
[ 113391-64-3 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3585 - 3588
[2]Journal of the Chemical Society. Perkin transactions I,1991,p. 2417 - 2428

9
[ 53137-27-2 ]
[ 106-95-6 ]
[ 113366-47-5 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3585 - 3588
[2]Journal of the Chemical Society. Perkin transactions I,1991,p. 2417 - 2428

10
[ 53137-27-2 ]
[ 98-86-2 ]
[ 113366-50-0 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 3585 - 3588

Recommend Products

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Related Products

Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 53137-27-2 ]

Carboxylic Acids

[ 119778-44-8 ]

4-Ethyl-2-methylthiazole-5-carboxylic acid

Similarity: 0.91

[ 20485-41-0 ]

4-Methylthiazole-5-carboxylic acid

Similarity: 0.89

[ 117724-63-7 ]

2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid

Similarity: 0.87

[ 40004-69-1 ]

2-Methyl-5-thiazolecarboxylic acid

Similarity: 0.81

[ 67899-00-7 ]

2-Amino-4-methylthiazole-5-carboxylic acid

Similarity: 0.79

Related Parent Nucleus of
[ 53137-27-2 ]

Thiazoles

[ 119778-44-8 ]

4-Ethyl-2-methylthiazole-5-carboxylic acid

Similarity: 0.91

[ 20485-41-0 ]

4-Methylthiazole-5-carboxylic acid

Similarity: 0.89

[ 117724-63-7 ]

2-Methyl-4-(trifluoromethyl)thiazole-5-carboxylic acid

Similarity: 0.87

[ 81569-44-0 ]

Methyl 4-methylthiazole-5-carboxylate

Similarity: 0.85

[ 50382-32-6 ]

(2,4-Dimethylthiazol-5-yl)methanol

Similarity: 0.83

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P320
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P321
P322
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P351	Rinse cautiously with water for several minutes.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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[ CAS No. 53137-27-2 ] {[proInfo.proName]}

Quality Control of [ 53137-27-2 ]

Related Doc. of [ 53137-27-2 ]

Product Details of [ 53137-27-2 ]

Calculated chemistry of [ 53137-27-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 53137-27-2 ]

Application In Synthesis of [ 53137-27-2 ]

[ 53137-27-2 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 53137-27-2 ]

Carboxylic Acids

Related Parent Nucleus of [ 53137-27-2 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 53137-27-2 ]

Related Parent Nucleus of
[ 53137-27-2 ]