[ CAS No. 1147871-74-6 ] {[proInfo.proName]}

Name: 1147871-74-6|1-(3-Bromo-5-fluorophenyl)-2-methylpropan-1-one|95+%
Brand: Ambeed
SKU: A572880
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3d Animation Molecule Structure of 1147871-74-6

Structure of 1147871-74-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1147871-74-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1147871-74-6 ]

SDS Specification

Alternatived Products of [ 1147871-74-6 ]

Product Details of [ 1147871-74-6 ]

CAS No. :	1147871-74-6	MDL No. :	MFCD14584729
Formula :	C₁₀H₁₀BrFO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZCAGILAIOQFKZ-UHFFFAOYSA-N
M.W :	245.09	Pubchem ID :	46941302
Synonyms :

Calculated chemistry of [ 1147871-74-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.91
TPSA :	17.07 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.045 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0813 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0121 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Safety of [ 1147871-74-6 ]

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

Application In Synthesis of [ 1147871-74-6 ]

* 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 [ 1147871-74-6 ]

[ 1147871-74-6 ] Synthesis Path-Downstream 1~42

1
[ 1435-51-4 ]
[ 79-30-1 ]
[ 1147871-74-6 ]

Yield	Reaction Conditions	Operation in experiment
		To a 50 L round bottomed flask fitted with a thermocouple and 5 L addition funnel, under a nitrogen atmosphere, was added ZnCl2 (32.7 g, 0.24 mol) and CuCl (23.3 g, 0.24 mol). THF (12 L) was added and the solution degassed by bubbling N2 through the slurry for 5 minutes. Following this 2,3-dibromofluorobenzene 11 (6.0 kg, 24 mol) was added in one portion. The reaction was cooled to 10 0C and isopropyl magnesium chloride (2 M, 14 L, 28 mol) was added dropwise over 1 hour 20 minutes while maintaining the temperature between 15 - 20 0C. A 100 L cylindrical vessel was charged with isobutyryl chloride (3.3 kg, 31 mol) and THF (6 L). The mixture was cooled to 6 0C before pumping previously prepared aryl Grignard solution into it over a 70 minute time period while maintaining the temperature between 10 0C - 18 0C. After complete addition, the reaction was aged for 20 minutes before being assayed for conversion. Upon complete conversion, the reaction was diluted with toluene (11 L) and IN citric acid (10 L). The bi-phasic mixture was stirred for 10 minutes before separating the layers. The organic layer was then treated with IN citric acid (10 L) and stirred for an additional 10 minutes. The layers were separated and the organic layer was washed sequentially with IN K2HPO4 (2 x 11 L) and water (11 L). The wet toluene batch was then held for 36 hours while a second batch of equal size was processed. The wet toluene batches containing isopropyl ketone 12 were then combined and concentrated to approximately 2-3 volumes and the KF < 200 ppm and were used directly in the next step. HPLC retention time of isopropyl ketone 12 = 8.1 min on 25 cm Zorbax SB C- 18, using MeCN / 0.1 H3PO4, 1 mL / min. gradient elution: 70% MeCN for 5 minutes then to 90% MeCN at 10 minutes; 210 nm; hold for 5 minutes. 1H NMR (400 MHz, CDCl3) delta 7.85 (IH, br. s, Ar-H), 7.56 <n="38"/>(IH, dd, 8.9 Hz, 1.0 Hz, Ar-H), 7.43 (IH, dd, 8 Hz, 1.0 Hz, Ar-H), 3.43 (IH, sep. 6.9 Hz, C-H), 1.21 (6H, d, 6.9 Hz, (CHj)2CH).

Reference： [1]Patent: WO2009/54923,2009,A2 .Location in patent: Page/Page column 34; 35; 36

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[ 1147871-75-7 ]