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[ CAS No. 1296950-66-7 ]

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3d Animation Molecule Structure of 1296950-66-7

Chemical Structure| 1296950-66-7

Chemical Structure| 1296950-66-7

Structure of 1296950-66-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1296950-66-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1296950-66-7 ]

SDS

Alternatived Products of [ 1296950-66-7 ]

Product Details of [ 1296950-66-7 ]

CAS No. :	1296950-66-7	MDL No. :	MFCD18909573
Formula :	C₁₀H₇BrN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	251.08 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 1296950-66-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.54
TPSA :	55.98 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.274 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.72 mg/ml ; 0.00287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0179 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.42

Safety of [ 1296950-66-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1296950-66-7 ]

* 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 [ 1296950-66-7 ]

[ 1296950-66-7 ] Synthesis Path-Downstream 1~5

1
[ 1296950-66-7 ]
[ 1429790-77-1 ]
[ 1429790-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium carbonate In 1,4-dioxane at 130℃; for 0.416667h; Microwave irradiation;	26.c (+)-9-[4-(3-chloro-7-quinolinyl)-2,6-difluorophenyl]methyl}-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecane-3,8-dione General procedure: A 5 mL microwave vial equipped with a stirbar was charged with 7-bromo-3-chloroquinoline (152 mg, 0.629 mmol) and PdCI2(dppf)-CH2CI2 adduct (29.9 mg, 0.037 mmol). The solids were taken up in 1 ,4-dioxane (0.546 mL) and treated with a 0.338M 1 ,4-dioxane solution of 4-cyclopropyl-9-(2,6-difluoro-4-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)benzyl)-1-oxa-4,9-diazaspiro[5.5]undecane-3,8-dione (1.55 mL, 0.524 mmol). The mixture was treated with 2M aq potassium carbonate (0.524 mL, 1.048mmol). The vial was sealed and the mixture subjected to microwave irradiation at130 °Cfor2S mm on very high absorption setting (Biotage Initiator 60). The mixture was then cooled to room temperature and partitioned between 15 mL each of chloroform and saturated aq sodium bicarbonate. The mixture was separated, the organic layer isolated, and the aqueous layer re-extracted with an additional 15 mL chloroform. The organicswere then pooled, dried over sodium sulfate, filtered, and concentrated to a residue. The residue was purified by flash chromatography (0.3-5.5% methanol:dichloromethane). Fractions containing the desired material were pooled and concentrated to a residue which was then resolved by chiral HPLC (Chiralpak AS-H, 95:5 acetonitrile:methanol) to afford title compound in 100% ee as a white solid (58 mg, 0.112 mmol, 21% yield). c) (±)-7-(4-((4-cyclopropylC-3,8-d ioxo-1 -oxa-4, 9-diazaspiro[5 .5]undecan-9-yl)methyl)-3,5-difluorophenyl)quinoline-3-carboxamideFollowing the procedure described in Example 7c with 7-bromoquinolin-3- carboxamide afforded the title product (37% yield). MS(ES)+ m/e 521.2 [M+H]+.

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/52716, 2013, A1 Location in patent: Page/Page column 49; 50; 65

2
[ 59278-65-8 ]
[ 1296950-66-7 ]

Reference： [1]Patent: WO2013/177253,2013,A2
[2]Patent: WO2013/52716,2013,A1

3
[ 1375108-40-9 ]
[ 1296950-66-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; acetic acid at 90℃;	26.b 7-bromoquinolin-3-carboxamide A 40 mL reaction vial equipped with a stirbar was charged with 7-bromoquinoline- 3-carbonitrile (200 mg, 0.858 mmol). The solid material was taken up in acetic acid (4 mL), treated with sulfuric acid (229 p1, 4.29 mmol), and the resulting mixture stirred overnight at 90 °C. The mixture was then cooled to room temperature and carefullyneutralized with -20 mL saturated aqueous sodium carbonate solution. The resulting white precipitate was collected by suction filtration to afford crude material used in the next step without further purification (176 mg, 0.701 mmol, 82% yield). MS(ES)+ m/e 250.8 [M+H]+.

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/52716, 2013, A1 Location in patent: Page/Page column 65; 66

4
[ 1226762-74-8 ]
[ 1296950-66-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: sodium hydroxide / methanol / 18 h / 110 °C / Microwave irradiation; Sealed tube 2: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 0.17 h / 0 °C

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/177253, 2013, A2

5
7-bromoquinoline-3-carboxylic acid [ No CAS ]
[ 1296950-66-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	Stage #1: 7-bromoquinoline-3-carboxylic acid With chloroformic acid ethyl ester; triethylamine In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: With ammonia In tetrahydrofuran; 1,4-dioxane	19.b b) 7-bromoquinoline-3-carboxamide b) 7-bromoquinoline-3-carboxamideTo a 0 °C solution of 7-bromoquinoline-3-carboxylic acid (500 mg, 1.984 mmol)tetrahydrofuran (20 mL) was added ethyl chloroformate (0.451 mL, 4.70 mmol) followedtriethylamine (0.7 19 mL, 5.16 mmol). The mixture was stirred for 10 minutes after whichtime the solid precipitate was filtered off. To the filtrate was added 0.5 M ammonia in dioxane (20 mL) and the resulting mixture was stirred at room temperature for 1 h. The solvents were evaporated under reduced pressure and the resulting white solid was washed with water on a filter to afford the title compound (398 mg, 76%). MS(ES)+ mle 251 [M+H].

Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2013/177253, 2013, A2 Location in patent: Page/Page column 60

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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:
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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P401
P402	Store in a dry place.
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P411
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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
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H402	Harmful to aquatic life
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