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[ CAS No. 15017-52-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Chemical Structure| 15017-52-4

Chemical Structure| 15017-52-4

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Quality Control of [ 15017-52-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 15017-52-4 ]

SDS Specification

Alternatived Products of [ 15017-52-4 ]

Product Citations

Product Details of [ 15017-52-4 ]

CAS No. :	15017-52-4	MDL No. :	MFCD03412241
Formula :	C₇H₅BrFNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAMKMERAYXDUEW-UHFFFAOYSA-N
M.W :	234.02	Pubchem ID :	10868208
Synonyms :

Calculated chemistry of [ 15017-52-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.06
TPSA :	45.82 ?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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.21 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.226 mg/ml ; 0.000968 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.112 mg/ml ; 0.000478 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 15017-52-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 15017-52-4 ]

* 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 [ 15017-52-4 ]

[ 15017-52-4 ] Synthesis Path-Downstream 1~5

1
[ 13435-20-6 ]
[ 15017-52-4 ]
[ 157662-77-6 ]

Yield	Reaction Conditions	Operation in experiment
80%	In acetonitrile; at 20℃; for 4h;	34A: 2-(4-fluoro-3-nitrophenyl)acetonitrile To a solution of 4-(bromomethyl)-l-fluoro-2-nitrobenzene (1 g, 4.27 mmol) in acetonitrile (5 mL) was added tetraethylammonium cyanide (0.801 g, 5.13 mmol). The resulting deep green solution was stirred at RT for 4 h. The solvent was then removed in vacuo, purification via flash chromatography gave 34A (light yellow oil, 617 mg, 3.43 mmol, 80 % yield). LC-MS Anal. Calc'd for C8H5F 2O2 180.03, did not show paretn ion, Tr = 0.74 min (Method B).

Reference： [1]Patent: WO2014/150646,2014,A1 .Location in patent: Page/Page column 76; 77
[2]Journal of the Chemical Society. Chemical communications,1994,p. 439 - 440

2
tetraethylammonium cyanide [ No CAS ]
[ 15017-52-4 ]
[ 157662-77-6 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 5535 - 5542

3
[ 773837-37-9 ]
[ 15017-52-4 ]
[ 157662-77-6 ]

Reference： [1]Bulletin of the Korean Chemical Society,2011,vol. 32,p. 1131 - 1132

4
[ 102831-44-7 ]
[ 15017-52-4 ]
2-(N-Boc-amino)-2-(4-fluoro-3-nitrobenzyl)propanedioic diethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%		To a solution of diethyl N-Boc-aminomalonate (1.5 g, 5.45 mmol, 1 eq) in freshly distilled DMF (20 mL) was added sodium hydride (60% in oil, 0.261 g, 1.2 eq) portionwise. Then, 4-fluoro-3-nitrobenzyl bromide (1.53 g, 1.2 eq) was added and the solution stirred at room temperature during one day. The reaction mixture was hydrolysed with 70 mL of water and extracted with 3*50 mL of CH2Cl2. The combined organic layers were dried over MgSO4 and the solvent removed under vacuum. Crude product was purified by flash chromatography on silica gel with petroleum ether/ethyl acetate (9/1) to afford the diester as yellow oil in 59 % yield (1.38 g). 1H NMR (300 MHz, CDCl3) δ 1.30 (t, 3JHH= 7.5 Hz, 6H, H2’), 1.48 (s, 9H, H14), 3.68 (s, 2H, H4), 4.17-4.37 (m, 4H, H1’), 5.76 (br s, 1H, H11), 7.20 (dd, 3JHF= 10.4 Hz, 3JHH = 8.6 Hz, 1H, H9), 7.30-7.35 (m, 1H, H6), 7.77 (dd, 3JHH =7.3, 4JHF = 2.2 Hz, 1H, H10). 13C NMR (75.5 MHz, CDCl3) δ 14.0 (C2’), 28.1 (C14), 37.2 (C4), 62.9 (C1’), 66.8 (C2), 80.8 (C13), 118.2 (d, 2JCF = 21.4 Hz, C9), 127.3 (C6), 132.6 (C5), 136.8 (d, 3JCF = 7.7 Hz, C10), 137.1 (d, 2JCF = 9.2 Hz, C7), 154.0 (C12), 154.8 (d, 1CF = 264,1 Hz, C8), 167.1 (C1+C3). 19F NMR (CDCl3) δ -119.91. HRMS (ESI) calculated for C19H25N2O8FNa [M+Na+] 451.1493; found 451.1502. IR (cm-1) ν 3436, 2981, 1730, 1713, 1538, 1157.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 4599 - 4603

5
potassium cyanide [ No CAS ]
[ 15017-52-4 ]
[ 157662-77-6 ]

Yield	Reaction Conditions	Operation in experiment
47%	With 18-crown-6 ether; potassium iodide; In N,N-dimethyl-formamide; at 20℃;	A mixture of 4-(bromomethyl)-1 -fluoro-2-nitrobenzene (18 g, 76.9 mmol), KCN (10 g, 153.8 mmol), Kl (1 .3 g, 7.69 mmol) and 18-Crown-6 (10 g, 38.5 mmol) in DMF (100 mL) was stirred at r.t. overnight. The resulting mixture was partitioned between EtOAc and H20. The organic layer was washed with brine, dried over Na2S04, filtered and concentrated to give the crude product which was purified by flash chromatography (silica gel, 0-30% EtOAc in PE) to afford the title compound (6.6 g, 47% yield). LCMS (ESI) m/z calcd for C8H5FN202: 180.03. Found: 181 .37 (M+1)+.

Reference： [1]Patent: WO2018/116107,2018,A1 .Location in patent: Page/Page column 273-274

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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