[ CAS No. 14542-16-6 ] {[proInfo.proName]}

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Quality Control of [ 14542-16-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 14542-16-6 ]

SDS Specification

Alternatived Products of [ 14542-16-6 ]

Product Details of [ 14542-16-6 ]

CAS No. :	14542-16-6	MDL No. :	MFCD07377486
Formula :	C₅H₅NO₂S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GNGDWDFLILPTKL-UHFFFAOYSA-N
M.W :	143.16	Pubchem ID :	22499336
Synonyms :		Chemical Name :	4-Methylthiazole-2-carboxylic acid

Calculated chemistry of [ 14542-16-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.04
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.09 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.503 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	13.3 mg/ml ; 0.0931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Safety of [ 14542-16-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14542-16-6 ]

* 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.

Upstream synthesis route of [ 14542-16-6 ]
Downstream synthetic route of [ 14542-16-6 ]

[ 14542-16-6 ] Synthesis Path-Upstream 1~1

1
[ 67-56-1 ]
[ 14542-16-6 ]
[ 14542-15-5 ]

Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 2335 - 2339
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 5, p. 1367 - 1383

[ 14542-16-6 ] Synthesis Path-Downstream 1~1

1
[ 14542-16-6 ]
[ 1597-32-6 ]
N-(6-fluoropyridin-2-yl)-4-methylthiazole-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 80℃; for 24h;	A solution of 4-methylthiazole-2-carboxylic acid 9 (30.0 mg, 0.21 mmol), HATU (96.0 mg,0.25 mmol) in DMF (2.0 mL) was stirred at room temperature for 10 minutes and <strong>[1597-32-6]2-amino-6-fluoropyridine</strong> (94.0 mg, 1.04 mmol), DIEA (73.0 μL, 0.42 mmol) were added. The mixture was stirred at 80 C for 1 day. The resulting mixture was cooled to room temperature and extracted with H2O/ethyl acetate. The combined organic layer was washed with brine, dried over Na2SO4,concentrated under reduced pressure and purified by column chromatography on silica gel (hexane/ethyl acetate = 7:1) to afford the title compound 6ag (10.0 mg, 20%) aswhite solid: 1H-NMR (400 MHz, CDCl3) δ 9.61 (s, 1H), 8.19 (dd, J = 7.96, 2.08 Hz, 1H), 7.84 (q,J = 8.08 Hz, 1H), 7.21 (d, J =0.84 Hz, 1H), 6.71 (dd, J = 8.00,2.52 Hz, 1H), 2.51 (d, J = 0.84 Hz, 3H). 13C-NMR(100 MHz, CDCl3) δ163.3, 161.3, 160.9, 157.7, 154.6, 149.1,148.9, 143.4, 143.3, 120.8, 110.5, 110.4, 105.0, 104.6. LC/MS (ESI-) 235.9(M-H)+.
20%		4-methylthiazole-2-carboxylic acid (30.0 mg, 0.21 mmol) and HATU (96.0 mg, 0.25 mmol) were added to 2.0 mL of dimethylformamide (DMF) and stirred at room temperature for 10 minutes. 2-Amino-6-fluoropyridine (94.0 mg, 1.04 mmol) and diisopropylethylamine(DIEA; 73.0 μL, 0.42 mmol), which was stirred for 24 hours at 80 C.The reaction solution was cooled and the solvent was distilled off under reduced pressure, followed by extraction with water and ethyl acetate. The organic layer was dried over anhydrous Na2SO4, distilled under reduced pressure and purified by column chromatography to obtain the title compound (10.0 mg, yield 20%).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 140 - 144
[2]Patent: KR101837957,2018,B1 .Location in patent: Paragraph 0098-0099

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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

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[ 14542-16-6 ]

Carboxylic Acids

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[ 14542-16-6 ]

Thiazoles

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4-Ethylthiazole-2-carboxylic acid

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P263	Avoid contact during pregnancy/while nursing.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P320
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P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P370	In case of fire:
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P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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[ CAS No. 14542-16-6 ] {[proInfo.proName]}

Quality Control of [ 14542-16-6 ]

Related Doc. of [ 14542-16-6 ]

Product Details of [ 14542-16-6 ]

Calculated chemistry of [ 14542-16-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 14542-16-6 ]

Application In Synthesis of [ 14542-16-6 ]

[ 14542-16-6 ] Synthesis Path-Upstream 1~1

[ 14542-16-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 14542-16-6 ]

Carboxylic Acids

Related Parent Nucleus of [ 14542-16-6 ]

Thiazoles

Precautionary Statements-General

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Response

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Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 14542-16-6 ]

Related Parent Nucleus of
[ 14542-16-6 ]