[ CAS No. 162102-79-6 ] {[proInfo.proName]}

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2D 3D

Structure of 162102-79-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 162102-79-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 162102-79-6 ]

SDS Specification

Alternatived Products of [ 162102-79-6 ]

Product Details of [ 162102-79-6 ]

CAS No. :	162102-79-6	MDL No. :	MFCD09910266
Formula :	C₉H₈BrNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYROXHCDUWIUMW-UHFFFAOYSA-N
M.W :	274.07	Pubchem ID :	11953411
Synonyms :

Calculated chemistry of [ 162102-79-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.5
TPSA :	65.49 ?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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.454 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.33 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.256 mg/ml ; 0.000935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Safety of [ 162102-79-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 162102-79-6 ]

* 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.

Downstream synthetic route of [ 162102-79-6 ]

[ 162102-79-6 ] Synthesis Path-Downstream 1~1

1
[ 162102-79-6 ]
[ 191162-40-0 ]
[ 1355594-81-8 ]

Yield	Reaction Conditions	Operation in experiment
59%	With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In methanol; water; toluene; at 70℃; for 19h;Inert atmosphere;	A mixture of 4-bromopyridine-2,6-dicarboxylic acid dimethyl ester (548 mg, 2.00 mmol), 1-methylindole-2-boronic acid (402 mg, 2.30 mmol), sodium bicarbonate (342 mg, 4.07 mmol), and tetrakis(triphenylphosphine)palladium (68 mg, 0.08 mmol) was placed in a 100 mL-flask and dried under vacuum for 2.5 h. In a separate flask, a mixture of toluene (30 mL), methanol (7.5 mL) and water (7.5 mL) was degassed by bubbling argon gas for 2.5 h. The degassed solvent mixture was added to the dried reagents and the combined ingredients were stirred under argon atmosphere at 70 C. After stirring for 19 h, the mixture was cooled to room temperature, diluted with dichloromethane, washed with brine and dried over sodium sulfate. After rotary evaporation, the residue was purified using silica gel chromatography (40% ethyl acetate in hexanes) to provide 5 (420 mg, 59% yield) as a light yellow solid. 1H NMR (400 MHz, CDCl3) δ 8.47 (s, 2H), 7.69 (td, J = 1.00, 7.60 Hz, 1H), 7.42 (dd, J = 0.80, 8.40 Hz, 1H), 7.35 (dt, J = 1.20, 8.40 Hz, 1H), 7.20 (ddd, J = 1.20, 7.20, 8.00 Hz, 1H), 6.91 (d, J = 0.80 Hz, 1H), 4.07 (s, 6H), 3.88 (s, 3H). 13C NMR (101 MHz, CDCl3) δ 165.26, 148.76, 143.28, 139.89, 136.60, 127.66, 127.00, 123.88, 121.62, 120.86, 110.23, 105.73, 53.54, 31.97.

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 750 - 758

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

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[ 162102-79-6 ]

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Dimethyl 3-bromopyridine-2,6-dicarboxylate

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Dimethyl pyridine-2,6-dicarboxylate

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Diethyl pyridine-2,6-dicarboxylate

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[ 162102-79-6 ]

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Dimethyl pyridine-2,6-dicarboxylate

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Trimethyl pyridine-2,4,6-tricarboxylate

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P342	If experiencing respiratory symptoms:
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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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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.
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[ CAS No. 162102-79-6 ] {[proInfo.proName]}

Quality Control of [ 162102-79-6 ]

Related Doc. of [ 162102-79-6 ]

Product Details of [ 162102-79-6 ]

Calculated chemistry of [ 162102-79-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 162102-79-6 ]

Application In Synthesis of [ 162102-79-6 ]

[ 162102-79-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 162102-79-6 ]

Bromides

Esters

Related Parent Nucleus of [ 162102-79-6 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 162102-79-6 ]

Related Parent Nucleus of
[ 162102-79-6 ]