[ CAS No. 133972-63-1 ]

Name: 133972-63-1|2-(Phenylamino)thiazole-5-carboxylic acid|95%
Brand: Ambeed
SKU: A1115293
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3d Animation Molecule Structure of 133972-63-1

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Quality Control of [ 133972-63-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 133972-63-1 ]

Product Details of [ 133972-63-1 ]

CAS No. :	133972-63-1	MDL No. :	MFCD09878864
Formula :	C₁₀H₈N₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JVDCBFYWWGXIRC-UHFFFAOYSA-N
M.W :	220.25	Pubchem ID :	11535888
Synonyms :

Calculated chemistry of [ 133972-63-1 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.62
TPSA :	90.46 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.125 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0126 mg/ml ; 0.0000572 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.126 mg/ml ; 0.00057 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Safety of [ 133972-63-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 133972-63-1 ]

* 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 [ 133972-63-1 ]

[ 133972-63-1 ] Synthesis Path-Downstream 1~5

1
[ 133972-63-1 ]
[ 33142-18-6 ]

Yield	Reaction Conditions	Operation in experiment
	In water at 60℃; pH's from -1.00 to 4.71;

Reference： [1]Noto, Renato; Ciofalo, Maurizio; Buccheri, Francesco; Werber, Guiseppe; Spinelli, Domenico [Journal of the Chemical Society. Perkin transactions II, 1991, # 3, p. 349 - 352]

2
[ 133972-64-2 ]
[ 133972-63-1 ]

Yield	Reaction Conditions	Operation in experiment
52%	With sodium hydroxide Ambient temperature;
22%	With lithium hydroxide; water In tetrahydrofuran at 60℃; for 12h;	65B Step 65B: A stirred solution of 65a (120 mg, 0.513 mmol) in a mixture of 1M aq LIOH (2 mL) and THF (2 mL) was heated at 60 °C in a sealed tube for 12 h. The reaction mixture was cooled to room temperature and the aqueous layer was separated, acidified to pH 2.0 and extracted with EtOAc (2 x 20 mL). The combined organic layers were dried (MGS04), filtered and the solvent was removed in vacuo to give 65-1 (25 mg, 22%) as a cream solid which was used without further purification : IH-NMR (300MHZ, DMSO-D6) 8 7.77 (1H, s), 7.47-7. 53 (2H, M), 7.20-7. 28 (2H, M) and 6.96 (1H, dd, J = 7.7, 7.7Hz) ; LC-MS 221.0 (MH+).
	Stage #1: methyl 2-phenylaminothiazole-5-carboxylate With lithium hydroxide In methanol; water at 20 - 50℃; for 3h; Stage #2: With hydrogenchloride In methanol; water	2-Anilino-1,3-thiazole-5-carboxylic Acid (4-4); Methyl 2-anilino-1,3-thiazole-5-carboxylate (4-3, 0.200 g, 0.854 mmol) was dissolved in 4 mL of 3:1 MeOH/water. Lithium hydroxide hydrate (0.179 g, 4.27 mmol) was added and the reaction was stirred at ambient temperature for 1 hour. The mixture was heated to 50° C. for 2 hours and was then cooled and diluted with water. The solution was adjusted to pH 4 with 1M aqueous HCl. A precipitate formed which was filtered and washed with water. 1H NMR (DMSO-4) δ 12.8 (bs, 1H), 10.7 (s, 1H), 7.6 (d, 2H), 7.4 (t, 2H), 7.0 (t, 1H). MS [M+H]+=221.1.

Reference： [1]Noto, Renato; Ciofalo, Maurizio; Buccheri, Francesco; Werber, Guiseppe; Spinelli, Domenico [Journal of the Chemical Society. Perkin transactions II, 1991, # 3, p. 349 - 352]
[2]Current Patent Assignee: NEUROCRINE BIOSCIENCES INC - WO2004/81005, 2004, A1 Location in patent: Page 137
[3]Current Patent Assignee: Bilodeau, Mark T.; Rodman, Leonard - US2005/228031, 2005, A1 Location in patent: Page/Page column 25

3
[ 103-85-5 ]
[ 133972-63-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 38 percent / ethanol / 1 h / Heating 2: 52 percent / NaOH / Ambient temperature

Reference： [1]Noto, Renato; Ciofalo, Maurizio; Buccheri, Francesco; Werber, Guiseppe; Spinelli, Domenico [Journal of the Chemical Society. Perkin transactions II, 1991, # 3, p. 349 - 352]

4
[ 133972-63-1 ]
[ 100-46-9 ]
2-Anilino-N-benzyl-1,3-thiazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In DMF (N,N-dimethyl-formamide) for 3h;	2-Anilino-N-benzyl-1.3-thiazole-5-carboxamide (4-5); 2-Anilino-1,3-thiazole-5-carboxylic acid (4-4, 0.025 g, 0.11 mmol), 1-(3-dimethylaminopropyl)3-ethylcarbodiimide hydrochloride (0.024 g, 0.13 mmol), 1-hydroxy-7-azabenzotriazole (0.016 g, 0.11 mol) and benzylamine (0.014 mL, 0.13 mmol) were dissolved in 1 mL dimethylformamide. After 3 hours the reaction was purified by reverse phase preparative HPLC followed by flash column chromatography to afford the pure title compound. 1H NMR (CD3OD) δ 7.81 (s, 1H), 7.53 (d, 2H, J=8.9 Hz), 7.35-7.22 (m, 7H), 7.04 (t, 1H, J=7.3 Hz), 4.50 (s, 2H). MS [M+H]+=310.0.

Reference： [1]Current Patent Assignee: Bilodeau, Mark T.; Rodman, Leonard - US2005/228031, 2005, A1 Location in patent: Page/Page column 25

5
[ 506-59-2 ]
[ 133972-63-1 ]
2-Anilino-N,N-dimethyl-1,3-thiazole-5-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In DMF (N,N-dimethyl-formamide)	2-Anilino-N,N-dimethyl-1,3-thiazole-5-carboxamide (4-6); 2-Anilino-1,3-thiazole-5-carboxylic acid (4-4, 0.025 g, 0.11 mmol), 1-(3-dimethylaminopropyl)3-ethylcarbodiimide hydrochloride (0.024 g, 0.13 mmol), 1-hydroxy-7-azabenzotriazole (0.016 g, 0.11 mol), dimethylamine hydrochloride (0.010 g, 0.10 mmol) and N,N-diisopropylethylamine (0.016 g, 0.13 mmol) were dissolved in 1 mL dimethylformamide. The reaction was stirred overnight and was then concentrated in vacuo. The residue was purified by flash column chromatography (gradient elution using 50% to 80% ethyl acetate in dichloromethane) to afford the pure title compound. 1H NMR (CDCl3) δ 7.84 (bs, 1H), 7.58 (s, 1H), 7.43-7.34 (m, 4H), 7.17-7.10 (m, 1H), 3.2 (s, 6H). MS [M+H]+=248.1.

Reference： [1]Current Patent Assignee: Bilodeau, Mark T.; Rodman, Leonard - US2005/228031, 2005, A1 Location in patent: Page/Page column 26

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H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 133972-63-1 ]

Quality Control of [ 133972-63-1 ]

Related Doc. of [ 133972-63-1 ]

Product Details of [ 133972-63-1 ]

Calculated chemistry of [ 133972-63-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 133972-63-1 ]

Application In Synthesis of [ 133972-63-1 ]

[ 133972-63-1 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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