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Structure of 344-19-4

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CAS No.: 344-19-4

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Quality Control of [ 344-19-4 ] Purity: 98% SDS Specification

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Product Details of [ 344-19-4 ]

CAS No. :	344-19-4
Formula :	C₆H₄Cl₂FN
M.W :	180.01
SMILES Code :	NC1=C(Cl)C=C(F)C=C1Cl
MDL No. :	MFCD00142845
Boiling Point :	No data available
InChI Key :	YAUYKCFMKMZTEX-UHFFFAOYSA-N
Pubchem ID :	2774008

Safety of [ 344-19-4 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H301+H311+H331-H315-H319
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
Class:	6.1
UN#:	2811
Packing Group:	Ⅲ

Computational Chemistry of [ 344-19-4 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	40.82
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	26.02 ?2

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.9
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	3.16
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.14
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	3.1
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.84
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.83

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.39
Solubility	0.0732 mg/ml ; 0.000407 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.38
Solubility	0.0756 mg/ml ; 0.00042 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.55
Solubility	0.051 mg/ml ; 0.000283 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.15 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.52

Application In Synthesis of [ 344-19-4 ]

* 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 [ 344-19-4 ]

[ 344-19-4 ] Synthesis Path-Downstream 1~33

1
[ 392-16-5 ]
[ 344-19-4 ]

References: [1]Acta Chimica Academiae Scientiarum Hungaricae,1957,vol. 10,p. 227,229.

2
[ 344-19-4 ]
[ 108-24-7 ]
[ 392-16-5 ]

References: [1]Acta Chimica Academiae Scientiarum Hungaricae,1957,vol. 10,p. 227,229.

3
[ 371-40-4 ]
[ 344-19-4 ]

References: [1]Acta Chimica Academiae Scientiarum Hungaricae,1957,vol. 10,p. 227,229.
[2]Chemical Communications,2013,vol. 49,p. 11044 - 11046.

4
[ 344-19-4 ]
[ 100754-92-5 ]
[ 127792-44-3 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2358 - 2368.

5
[ 344-19-4 ]
[ 127792-50-1 ]
[ 127792-42-1 ]

References: [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 2358 - 2368.

7
[ 344-19-4 ]
(2,6-dichloro-4-fluorophenyl)hydrazine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%		Preparation 10 2,6 Dichloro-4-fluoro-phenylhydrazine hydrochlorideTo a 0 0C solution of 2,6 Dichloro-4-fluorophenylamine (3.0 g, 16.6 mmol) in 12 M HCl (30 mL) and TFA (20 mL) is added slowly and dropwise NaNO2 (20 mmol, 1.37 mL) in water (6 mL). The reaction is stirred at 0 0C for 1 h. A solution of SnCl2 (5.74 g, 25.6 mmol) in 12 M HCl (16 mL) is added over 15 minutes. The ice bath is removed and <n="24"/>the reaction is stirred for 18 h. The reaction is filtered and the solid is washed with isopropyl alcohol. The solid is dried to yield the title compound (3.0 g, 96 %). LC-ES/MS m/e 194.0 (M+ 1)
		Step 1: (2,6-dichloro-4-fluorophenyl)hydrazine hydrochloride To a - 5 C solution (internal temperature, wet ice/acetone bath) of <strong>[344-19-4]2,6-dichloro-4-fluoroaniline</strong> (3.0 g, 17 mmol) in 37 % hydrochloric acid (30 mL) and trifluoroacetic acid (20 mL) was added dropwise an aqueous solution of sodium nitrite (1.4 g, 20 mmol, 6 mL water). The reaction was stirred for 90 minutes, then a solution of stannous chloride dihydrate (5.6 g, 25 mmol) in 37 % hydrochloric acid (16 mL) was added over 15 minutes, keeping the internal temperature ? 2 C. The mixture was stirred overnight at room temperature. The mixture was filtered and the collected solid was washed with isopropyl alcohol and dried under house vacuum to provide the title compound. LCMS-ESI+ (m/z): [M+H]+ calcd for C6H6Cl2FN2: 195.0; found: 194.9.

References: [1]Patent: WO2007/140183,2007,A1 .Location in patent: Page/Page column 22-23.
[2]Patent: EP3257847,2017,A1 .Location in patent: Paragraph 0191; 0192.

8
[ 344-19-4 ]
[ 88972-04-7 ]

Yield	Reaction Conditions	Operation in experiment
71%		PREPARATION CXXXVI; 2,6-dichloro-4-fluorobenzenesulphonyl chloride; A solution of 4.75 g (25 mM) of <strong>[344-19-4]2,6-dichloro-4-fluoroaniline</strong> in 50 ml of dichloromethane are added, at -15 C., to 4.75 ml of boron trifluoride etherate. 5 ml of tetrahydrofuran are added to dissolve the precipitate formed, then, slowly, 3.6 ml of t-butyl nitrite in solution in 25 ml of dichloromethane are added. The reaction mixture is agitated 10 minutes at -15 C. and then 20 minutes at +5 C. 200 ml of pentane are added, and agitation is maintained at 0 C. for 30 min and the precipitate is filtered off. After drying, 7.2 g of the diazonium salt are obtained. This salt is dissolved in 30 ml of acetonitrile and is added, at 10 C., to a mixture of a solution of sulphur dioxide in 90 ml of acetic acid to which 1.4 g of anhydrous copper (II) chloride and 23 ml of concentrated hydrochloric acid have been added. The reaction mixture is agitated 30 min at ambient temperature and then concentrated under reduced pressure. The residue from evaporation is taken up into 60 ml of dichloromethane and the insoluble salts are removed by filtration. The filtrate is concentrated under reduced pressure to give 4.71 g of the product sought after as orange crystals (yield=71%). M.Pt.=57 C.

References: [1]Patent: US2006/178360,2006,A1 .Location in patent: Page/Page column 24.

9
tin(II)chloride dihydrate [ No CAS ]
[ 344-19-4 ]
2,6-DICHLORO-4-FLUOROPHENYLHYDRAZINE [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; sodium nitrite; In hydrogenchloride; water;	PREPARATION OF 2,6-DICHLORO-4-FLUOROPHENYLHYDRAZINE (INTERMEDIATE NO. 2) 9.0 g (0.05 mol) of <strong>[344-19-4]2,6-dichloro-4-fluoroaniline</strong> was added to 50 ml of concentrated hydrochloric acid, and a solution of 3.8 g (0.055 mol) of sodium nitrite in 25 ml of water was dropwise added thereto at a temperature of from 0 to 5 C. After completion of the dropwise addition, the mixture was stirred at the same temperature for further 1 hour. Insolubles were removed by filtration, and the filtrate was dropwise added at a temperature of from 0 to 10 C. to a solution of 33.8 g (0.15 mol) of stannous chloride dihydrate in 50 ml of concentrated hydrochloric acid. After completion of the dropwise addition, the mixture was stirred at the same temperature for further 2 hours. The precipitated hydrochloride was collected by filtration, and 50 ml of water was added thereto. The mixture was made alkaline with an addition of 20% sodium hydroxide, and the precipitated solid was extracted with ethyl ether. The ethyl ether layer was washed with water and dried over anhydrous sodium sulfate. Then, the solvent was distilled off. The residue thereby obtained was washed with cold n-hexane to obtain 6.9 g (yield: 70.4%) of the desired compound as white feather-like crystals. Melting point: 117-119 C.

References: [1]Patent: US4925864,1990,A .

10
[ 1378039-78-1 ]
[ 344-19-4 ]
[ 1378040-07-3 ]

Yield	Reaction Conditions	Operation in experiment
	With titanium tetrachloride; triethylamine; In dichloromethane; at 0 - 20℃; for 5h;	Method 2:Example 43 :2-(2,6-Dichloro-4-fluorophenyl)-7-fluoro-2H-pyrazolo[4,3-c]pyridin-4-yl]-(6-methylpyrimidin-4-yl)- amineStep 1 : [l-(4-Azido-5-fluoropyridin-3-yl)-meth-(￡)-ylidene]-(2,6-dichloro-4-fluorophenyl)-amineTo a cooled (0 C) solution of 4-azido-5-fluoro-pyridine-3-carbaldehyde (2.44 g, 14.7 mmol), 2,6-dichloro-4- fluorophenylamine (2.65 g, 14.7 mmol) and triethylamine (6.1 mL, 44 mmol) in DCM (50 mL) was added titanium tetrachloride (1M in DCM, 8.8 mL, 8.8 mmol) dropwise. The reaction mixture was stirred at 0 C for 1 hour, warmed to room temperature, and stirred for a further 4 hours. The mixture was concentrated under reduced pressure. The residue was dissolved in toluene and filtered through Celite. The filtrate was concentrated under to dryness under reduced pressure to afford the title compound that was used without further purification.

References: [1]Patent: WO2012/66061,2012,A1 .Location in patent: Page/Page column 150-151.

11
[ 1378039-22-5 ]
[ 344-19-4 ]
[ 1378039-63-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With titanium tetrachloride; triethylamine; In dichloromethane; at 0 - 20℃; for 2.5h;Inert atmosphere;	Method 2: Example 27: [2-(2,6-Dichloro-4-fluorophenyl)-2H-pyrazolo[4,3-c]pyridin-4-yl]-(6-methylpyrimidin-4-yl)amine Step 1 : l-(4-Azidopyridin-3-yl)meth-(E)-ylidene]-(2,6-dichloro-4-fluorophenyl)amine Titanium tetrachloride (1M, 4.0 mL, 4.15 mmol) was added to a cooled (0 C) mixture of 4-azidopyridine-3- carbaldehyde (1.0 g, 6.75 mmol), <strong>[344-19-4]2,6-dichloro-4-fluorophenylamine</strong> (1.22 g, 6.75 mmol) and triethylamine (2.8 mL, 20.3 mmol) in DCM (24 mL), under nitrogen. The reaction was stirred for 30 minutes at 0 C, warmed to room temperature, stirred for an additional 2 h, and concentrated under reduced pressure. The residue was dissolved in toluene and filtered though a pad of Celite. The filtrate was concentrated to dryness under reduced pressure to afford the title compound as a yellow solid (2.09 g, quant.). This crude material was employed in the next step without further purification or analysis.

References: [1]Patent: WO2012/66061,2012,A1 .Location in patent: Page/Page column 118-119.

12
[ 344-19-4 ]
[ 5188-07-8 ]
[ 1443249-09-9 ]

Yield	Reaction Conditions	Operation in experiment
34%		Aniline 1 (12 g, 67 mmol) was taken up in concentrated HCI (13 mL) and water (51 mL) at 0 C. After stirring for 15 min, a solution of NaN02 (4.85 g, 70.3 mmol) in water (10 mL) was added drop-wise at 0C and the mixture was stirred for 45 min. A solution of MeSNa (35 g, 100 mmol) and Na2C03 (10.6 g, 100 mmol) in water (100 mL) was then added to the above solution drop- wise at 50 C. After addition, the mixture was stirred for 1 hour, then extracted with EtOAc and the combined organic layers were dried (MgSC ), filtered and the filtrate concentrated in vacuo to give the crude product. Flash chromatography using neat 60-90 petrol ether afforded thi- oether 2 (4.7 g, 34%). H NMR (CDCI3, 400MHz): delta 7.17 (d, 2H), 2.41 (s, 3H).
34%		<strong>[344-19-4]2,6-dichloro-4-fluoro-aniline</strong> (12 g, 67 mmol) was taken up in concentrated H0I (13 mL)and water (Si mL) at 0 00 After stirring for iS mm, a solution of NaNO2 (4.85 g, 70.3 mmol) in 147water (10 mL) was added drop-wise at 0 00 and the mixture was stirred for 45 mm. A solution of MeSNa (35 g, 100 mmol) and Na2CO3 (10.6 g, 100 mmol) in water (100 mL) was then added to the above solution drop-wise at 50 00. After addition, the mixture was stirred for 1 hour, then extracted with Et0Ac and the combined organic layers were dried (MgS04), filtered and thefiltrate concentrated in vacuo to give the crude product. Flash chromatography using neat 60-90 petrol ether afforded 1 ,3-d ichloro-5-fluoro-2-methylsulfanyl-benzene (4.7 g, 34%).1H NMR (ODd3, 400MHz): 57.17 (d, 2H), 2.41 (s, 3H).

References: [1]Patent: WO2013/83859,2013,A2 .Location in patent: Page/Page column 115.
[2]Patent: WO2015/7564,2015,A1 .Location in patent: Page/Page column 146; 147.

13
[ 344-19-4 ]
[ 1443249-10-2 ]

References: [1]Patent: WO2013/83859,2013,A2 .
[2]Patent: WO2015/7564,2015,A1 .

14
[ 344-19-4 ]
[ 1443249-11-3 ]

References: [1]Patent: WO2013/83859,2013,A2 .
[2]Patent: WO2015/7564,2015,A1 .

15
[ 344-19-4 ]
[ 1443249-12-4 ]

References: [1]Patent: WO2013/83859,2013,A2 .

16
[ 344-19-4 ]
[ 1443249-01-1 ]

References: [1]Patent: WO2013/83859,2013,A2 .

17
[ 344-19-4 ]
[ 1443249-02-2 ]

References: [1]Patent: WO2013/83859,2013,A2 .

18
[ 344-19-4 ]
[ 1443248-95-0 ]

References: [1]Patent: WO2013/83859,2013,A2 .

19
N-(2,6-dichloro-4-fluorophenyl)pyrimidine-2-sulfonamide [ No CAS ]
[ 344-19-4 ]