[ CAS No. 81569-51-9 ]

Name: 81569-51-9|Methyl 2-bromo-4-methylthiazole-5-carboxylate|96%
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SKU: A653758
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3d Animation Molecule Structure of 81569-51-9

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Quality Control of [ 81569-51-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 81569-51-9 ]

SDS Specification

Alternatived Products of [ 81569-51-9 ]

Product Details of [ 81569-51-9 ]

CAS No. :	81569-51-9	MDL No. :	MFCD09998944
Formula :	C₆H₆BrNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKVCIABWEOYYOZ-UHFFFAOYSA-N
M.W :	236.09	Pubchem ID :	13015616
Synonyms :

Calculated chemistry of [ 81569-51-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.06
TPSA :	67.43 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.179 mg/ml ; 0.000757 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0561 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.57 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Safety of [ 81569-51-9 ]

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 [ 81569-51-9 ]

* 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.

Downstream synthetic route of [ 81569-51-9 ]

[ 81569-51-9 ] Synthesis Path-Downstream 1~6

1
[ 908094-01-9 ]
[ 40003-41-6 ]
[ 81569-51-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 159 - 164

2
[ 22900-83-0 ]
[ 81569-51-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 159 - 164

3
[ 81569-51-9 ]
[ 57260-71-6 ]
C₁₅H₂₃N₃O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 95.0℃;Inert atmosphere;	A mixture of <strong>[81569-51-9]methyl 2-bromo-4-methylthiazole-5-carboxylate</strong> (472 mg, 2 mmol), tert-butyl piperazine-1 -carboxylate (1.12 g, 6 mmol), DIPEA (1.29 g, 10 mmol) in1 ,4-dioxane (30 mE) was stirred at 95 C. under N2 atmosphere for overnight. The mixture was cool and added EA(100 mE) and water (100 mE), stirred for 30 mm, the organiclayer was separated, dried, concentrated to get a residue,which was washed by PE (100 mE) to obtain compound 2(477 g, 70%) as a light yellow solid.

Reference： [1]Patent: US2018/141923,2018,A1 .Location in patent: Paragraph 0399; 0400; 0401

4
[ 81569-51-9 ]
C₁₉H₂₁N₅OS₂ [ No CAS ]

Reference： [1]Patent: US2018/141923,2018,A1

5
[ 81569-51-9 ]
C₁₄H₂₁N₃O₄S [ No CAS ]

Reference： [1]Patent: US2018/141923,2018,A1

6
[ 81569-51-9 ]
C₂₉H₃₇N₅O₅S₂ [ No CAS ]

Reference： [1]Patent: US2018/141923,2018,A1

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[ 81569-51-9 ]

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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.
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.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
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H311	Toxic in contact with skin
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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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. 81569-51-9 ]

Quality Control of [ 81569-51-9 ]

Related Doc. of [ 81569-51-9 ]

Product Details of [ 81569-51-9 ]

Calculated chemistry of [ 81569-51-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 81569-51-9 ]

Application In Synthesis of [ 81569-51-9 ]

[ 81569-51-9 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 81569-51-9 ]

Bromides

Esters

Related Parent Nucleus of [ 81569-51-9 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 81569-51-9 ]

Related Parent Nucleus of
[ 81569-51-9 ]