[ CAS No. 147962-81-0 ] {[proInfo.proName]}

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2D 3D

Structure of 147962-81-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 147962-81-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 147962-81-0 ]

SDS Specification

Alternatived Products of [ 147962-81-0 ]

Product Details of [ 147962-81-0 ]

CAS No. :	147962-81-0	MDL No. :	MFCD11042852
Formula :	C₁₀H₁₁BrO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILZQYNXOOLMOGA-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	14945865
Synonyms :

Calculated chemistry of [ 147962-81-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.19
TPSA :	26.3 ?2

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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0757 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0915 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0183 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 147962-81-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 147962-81-0 ]

* 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.

Downstream synthetic route of [ 147962-81-0 ]

[ 147962-81-0 ] Synthesis Path-Downstream 1~1

1
[ 147962-81-0 ]
[ 66521-66-2 ]
4-methyl-3-[[4-(3-pyridyl)-2-pyrimidinyl]amino]benzoic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%	With copper(l) iodide; potassium carbonate; N-ethyl-N,N-diisopropylamine; potassium iodide; In 1,4-dioxane; at 100℃; for 20h;Inert atmosphere;	Into a three-neck round bottom flask was added raw material compound 5 (0.21 g, 1.2 mmol), and addedsolvent anhydrous 1,4-dioxane 25 mL, catalyst CuI (0.095 g, 0.5 mmol), cocatalyst KI (0.25 g, 1.5). Mmmol),acid binding agent K 2 CO 3 (1.4 g, 2.0 mmol). Then in N 2 The reaction 3-ethyl 4-bromo-4-methylbenzoate(0.243 g, 1.5 mmol) and the ligand DMEDA (60 muL, 0.5 mmol) were added under stirring, and the mixturewas stirred and warmed to 100 C for 20 h. After the reaction was completed, the mixture was cooled to 45 C, and 2 ml of concentrated aqueous ammonia was added to the reaction mixture, and the mixture was stirredfor 30 min, then the system was cooled to room temperature, and the residue was filtered, extracted with ethylacetate 3-4 times, and the organic phases were combined and dried. The mixture was evaporated to dryness,and purified by column chromatography to afford compound 6 (0.15 g, yield: 45%).

Reference： [1]Patent: CN110078708,2019,A .Location in patent: Paragraph 0044; 0057-0061

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 147962-81-0 ]

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Diethyl 5-bromoisophthalate

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P322
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P331	Do NOT induce vomiting.
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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:
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P351	Rinse cautiously with water for several minutes.
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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.
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.
P370 + P378	In case of fire:
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H250	Catches fire spontaneously if exposed to air
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H252	Self-heating in large quantities; may catch fire
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H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 147962-81-0 ] {[proInfo.proName]}

Quality Control of [ 147962-81-0 ]

Related Doc. of [ 147962-81-0 ]

Product Details of [ 147962-81-0 ]

Calculated chemistry of [ 147962-81-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 147962-81-0 ]

Application In Synthesis of [ 147962-81-0 ]

[ 147962-81-0 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 147962-81-0 ]

Aryls

Bromides

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 147962-81-0 ]