364793-57-7|7-Bromo-4-chloroquinoline-3-carbonitrile| Ambeed

CAS No. :	364793-57-7
Formula :	C₁₀H₄BrClN₂
M.W :	267.51
SMILES Code :	N#CC1=C(Cl)C2=CC=C(Br)C=C2N=C1
MDL No. :	MFCD09261320
InChI Key :	SIBDBTCUQDTNQN-UHFFFAOYSA-N
Pubchem ID :	23438025

Safety of [ 364793-57-7 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 364793-57-7 ] Show Less

Physicochemical Properties

Num. heavy atoms	14
Num. arom. heavy atoms	10
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	59.17
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	36.68 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.14
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	3.23
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.52
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.	2.39
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	3.7
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.99

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-4.06
Solubility	0.0232 mg/ml ; 0.0000867 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.67
Solubility	0.0568 mg/ml ; 0.000212 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	-5.26
Solubility	0.00148 mg/ml ; 0.00000555 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Moderately 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	Yes
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.	-5.64 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	0.0
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	0.0 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<0.0
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)	1.79

Application In Synthesis of [ 364793-57-7 ]

* 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 [ 364793-57-7 ]

[ 364793-57-7 ] Synthesis Path-Downstream 1~54

1
[ 98446-49-2 ]
[ 364793-57-7 ]
[ 364793-60-2 ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.
[2]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

2
[ 364793-56-6 ]
[ 364793-57-7 ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

3
[ 554-00-7 ]
[ 364793-57-7 ]
[ 364793-58-8 ]

Yield	Reaction Conditions	Operation in experiment
63%	With sodium; In tetrahydrofuran;	REFERENCE EXAMPLE 6 7-Bromo-4-(2,4-dichloroanilino)-3-quinolinecarbonitrile A mixture of 2,4-dichloroaniline (1.213 g, 7.49 mmol) and sodium hyduide (300 mg of a 60% dispersion in oil, 7.50 mmol) in 50 rnL of tetrahydrofuran was heated at reflux for 15 minutes. The mixture was cooled, <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (1.00 g, 3.75 mmol) was added and the mixture was heated at reflux for 30 minutes. After cooling to room temperature the reaction mixture was partitioned between ethyl acetate and water. The organic layer was dried over magnesium sulfate, filtered and concentrated in vacuo. The resultant solid was purified by flash silica gel chromatography eluding with 3:1 hexane: ethyl acetate to provide 927 mg (63% yield) of 7-bromo-4-(2,4-dichloroanilino)-3-quinolinecarbonitrile as a light yellow solid, mp 180-183OC; 1H NMR (DMSO-d6/tiifluoroacetic acid) a 7.53-7.65 (m, 1H), 7.83 (d, J=2 Hz, 1H), 7.93-7.99 (m, 2H), 8.13 (d, J=2 Hz, 1H), 8.53 (d, J=9 Hz, 1H), 8.83 (s, 1H); MS (ES) m/z 392, 394, 396 (M+1). Analysis for C16H8 BrCl2 N3 : Calcd: C, 48.89;H, 2.05; N, 10.69. Found: C, 48.53;H, 2.18; N, 10.61.

References: [1]Patent: US2002/26052,2002,A1 .
[2]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

4
[ 120-83-2 ]
[ 364793-57-7 ]
7-bromo-4-(2,4-dichloro-phenoxy)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

5
[ 95-00-1 ]
[ 364793-57-7 ]
7-bromo-4-(2,4-dichloro-benzylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

6
[ 380844-01-9 ]
[ 364793-57-7 ]
7-bromo-4-(2,4-dichloro-5-ethoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

7
[ 2401-24-3 ]
[ 364793-57-7 ]
7-bromo-4-(2-chloro-5-methoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

8
[ 95-68-1 ]
[ 364793-57-7 ]
7-bromo-4-(2,4-dimethyl-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

9
[ 24313-88-0 ]
[ 364793-57-7 ]
[ 364794-39-8 ]

References: [1]ChemMedChem,2019.
[2]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

10
[ 50868-72-9 ]
[ 364793-57-7 ]
7-bromo-4-(5-methoxy-2-methyl-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

11
[ 155-09-9 ]
[ 364793-57-7 ]
C₁₉H₁₄BrN₃ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 5978 - 5982.

12
7-bromo-4-hydroxyl-quinoline-3-carbonitrile [ No CAS ]
[ 364793-57-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 5978 - 5982.

13
[ 364793-57-7 ]
4-(2,4-Dimethyl-phenylamino)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

14
[ 364793-57-7 ]
4-(5-Methoxy-2-methyl-phenylamino)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

15
[ 364793-57-7 ]
4-(2-Chloro-5-methoxy-phenylamino)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

16
[ 364793-57-7 ]
7-pyridin-3-ylethynyl-4-(3,4,5-trimethoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

17
[ 364793-57-7 ]
7-((E)-2-Pyridin-4-yl-vinyl)-4-(3,4,5-trimethoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

18
[ 364793-57-7 ]
7-[(E)-2-(1-Oxy-pyridin-4-yl)-vinyl]-4-(3,4,5-trimethoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1743 - 1747.

19
[ 364793-57-7 ]
4-(2,4-dichloro-5-methoxy-phenylamino)-7-vinyl-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

20
[ 364793-57-7 ]
4-(2,4-Dichloro-phenoxy)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

21
[ 364793-57-7 ]
4-(2,4-Dichloroanilino)-7-[(E)-2-(4-pyridinyl)-ethenyl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

22
[ 364793-57-7 ]
4-(2,4-dichloro-phenylamino)-7-pyridin-3-ylethynyl-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

23
[ 364793-57-7 ]
4-(2,4-Dichloro-benzylamino)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

24
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[(E)-2-phenylethenyl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

25
[ 364793-57-7 ]
4-(2,4-dichloro-5-methoxy-phenylamino)-7-pyridin-3-ylethynyl-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

26
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxy-phenylamino)-7-((E)-2-pyridin-3-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

27
[ 364793-57-7 ]
4-(2,4-dichloro-5-methoxyanilino)-7-[2-(2-pyridinyl)-ethynyl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

28
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[(E)-2-(2-pyridinyl)-ethenyl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

29
[ 364793-57-7 ]
[ 364787-70-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

30
[ 364793-57-7 ]
[ 705965-98-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

31
[ 364793-57-7 ]
4-(2,4-dichloro-5-methoxy-phenylamino)-7-(2-pyridin-4-yl-ethyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

32
[ 364793-57-7 ]
4-(2,4-Dichloro-5-ethoxy-phenylamino)-7-((E)-2-pyridin-4-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

33
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxy-phenylamino)-7-((E)-2-naphthalen-2-yl-vinyl)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

34
[ 364793-57-7 ]
7-((E)-2-Biphenyl-4-yl-vinyl)-4-(2,4-dichloro-5-methoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

35
[ 364793-57-7 ]
7-biphenyl-4-ylethynyl-4-(2,4-dichloro-5-methoxy-phenylamino)-quinoline-3-carbonitrile [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 2155 - 2158.

36
[ 591-19-5 ]
magnesium powder [ No CAS ]
[ 364793-57-7 ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

37
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[5-(4-morpholinylmethyl)-thien-3-yl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

38
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[5-(4-morpholinylmethyl)-thien-2-yl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

39
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[2-(4-morpholinylmethyl)-thien-3-yl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

40
[ 364793-57-7 ]
4-(2,4-Dichloro-5-methoxyanilino)-7-[4-(4-morpholinylmethyl)-thien-3-yl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

41
[ 364793-57-7 ]
4-(2,4-dichloro-5-methoxyanilino)-7-[4-(4-morpholinylmethyl)-thien-2-yl]-3-quinolinecarbonitrile [ No CAS ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

42
[ 945206-39-3 ]
[ 364793-57-7 ]

References: [1]Bioorganic and medicinal chemistry letters,2002,vol. 12,p. 2011 - 2014.

43
[ 79-37-8 ]
[ 364793-56-6 ]
[ 364793-57-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	In N-methyl-acetamide; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dichloromethane;	REFERENCE EXAMPLE 5 7-Bromo-4-chloro-3-quinolinecarbonitrile To suspension of 7-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile (1.0 g, 4.02 mmol) in methylene chloride was added oxalyl chloride (1.75 mL, 20 mmol) followed by dimethylformamide (78 muL, 1.00 mmol). The mixture was stirred at room temperature for 3 hours and additional oxalyl chloride (1.75 miL, 20 mmol) and dimethylformamide (78 L, 1.00 mmol) were added. The reaction mixture was stirred at room temperature overnight and then diluted with methylene chloride. Ice water was added and the aqueous layer was basified to pH 9 with sodium carbonate. The organic layer was washed with water, dried over magnesium sulfate, filtered and concentrated in vacuo to provide 1.0 g (93% yield) of 7-bromo-4-chloro-3-quinolinecarbonitrile as a light yellow solid; 1H NMR (DMSO- d6) delta 8.07 (dd, J=9, 2 Hz, 1H), 8.26 (d, J=9 Hz, 1H), 8.46 (d, J=2 Hz, 1H), 9.22 (s, 1H); MS (ES) m/z 268.7 (M +1)-1H-. Analysis for C10H4 BrClN2 : Calcd: C, 44.90;H, 1.51; N, 10.47; Br, 29.87;Cl, 13.25. Found: C, 45.00;H, 1.76; N, 10.40; Br, 30.25;Cl, 13.47.

References: [1]Patent: US2002/26052,2002,A1 .

44
[ 57946-56-2 ]
[ 364793-57-7 ]
7-Bromo-4-(4-chloro-2-fluoroanilino)-3-quinolinecarbonitlile [ No CAS ]
7-bromo-4-(4-chloro-2-fluoroanilino)-3-quinolinecarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.0 g (43%)	With pyridine hydrochloride; In diethyl ether; 1-ethoxyethanol;	REFERENCE EXAMPLE 7 7-Bromo-4-(4-chloro-2-fluoroanilino)-3-quinolinecarbonitlile A mixture of <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (5.0 g, 18.69 mmole), 4-chloro-2-fluoroaniline (3.27 g, 22.43 mmol) and pyridine hydrochloride (2.2 g, 18.69 mmol) in 150 mL of ethoxyethanol was heated at reflux for 4 hours. After cooling, the solvent was removed in vacuo and the residue was diluted with ice water, basified (pH 9) with ammonium hydroxide, and extracted into ethyl acetate. The extracts were washed with saturated sodium chloride, dried over sodium sulfate and concentrated. The residue was treated with diethyl ether, and the yellow solid was collected by filtration. The filtrate was concentrated and purified by flash silica gel chromatography eluding with methylene chloride: diethyl ether: methanol (9:1:0.1) to provide 3.0 g (43%) of 7-bromo-4-(4-chloro-2-fluoroanilino)-3-quinolinecarbonitrile as a light brown solid; H NMR (DMSO-d6) delta 7.38 d, J=9 Hz, 1H), 7.47-7.53 (m, 1H), 7.62 (dd, J=3, 9 Hz, 1H), 7.84 (d, J=9 Hz, 1H), 8.13 (s, 1H), 8.44 (d, J=9 Hz, 1H), 8.62 (s, 1H); MS (ES) m/z 377.7 (M+1). Analysis for C16H8 BrClFN3: Calcd: C, 51.03;H, 2.14; N, 11.16. Found: C, 50.67;H, 2.20; N, 11.02.

References: [1]Patent: US2002/26052,2002,A1 .

45
[ 139-59-3 ]
[ 364793-57-7 ]
7-bromo-4-(4-phenoxyanilino)-3-quinolinecarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95%	With pyridine hydrochloride; In 1-ethoxyethanol;	REFERENCE EXAMPLE 10 7-Bromo-4-(4-phenoxyanilino)-3-quinolinecarbonitrile A mixture of 4-phenoxyaniline (204 mg, 1.1 mmol), <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (267 mg, 1.0 mmol) and pyridine hydrochloride (20 mg) in 10 mL of ethoxyethanol was heated at reflux for 1 hour. The mixture was cooled, poured into 5% sodium carbonate solution, and stirred. The product was filtered, washed with water, and dried to provide 396 mg (95% yield) of 7-bromo-4-(4-phenoxyanilino)-3-quinolinecarbonitrile as a tan solid, mp 205-207 C; 1H NMR (DMSO-d6) delta 7.05 (m, 4H), 7.10 (t, J=7 Hz, 1H), 7.27 (dd, J=7, 2 Hz, 2H), 7.37 (in, 2H), 7.72 (dd, J=9, 2 Hz, 1H), 8.01 (d, J=2 Hz, 1H), 8.41 (t, J=4 Hz, 2H), 10.02 (s, 1H); MS (ES) mlz 416.1 (M+1). Analysis for C22Hl4 BrN3O: Calcd: C, 63.48;H, 3.39; N, 10.09. Found: C, 63.12;H, 3.29; N, 10.00.

References: [1]Patent: US2002/26052,2002,A1 .

46
[ 364793-57-7 ]
[ 133303-88-5 ]
4-({3-chloro-4-[(1-methyl-1H-imidazol-2-yl)thio]phenyl}-amino)-7-[(1E)-3-hydroxyprop-1-enyl]quinoline-3-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine hydrochloride; In 2-ethoxy-ethanol;	REFERENCE EXAMPLE 14 7-Bromo-4-f 3-chloro-4-[(1-methyl-1H-imidazol-2-yl) sulfanyllanilino 1-3-quinolinecarbonitrile Following the procedure for Reference Example 7, a reaction mixture of 350 mg (1.3 mmol) of <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong>, 376 ing (1.57 mmol) of 3-chloro-4-[(1-methyl-1H-imidazol-2-yl) thio]benzenamine (prepared by the procedure described in U.S. Pat. No. 4,973,599) and 151 mg (1.31 nimol) of pyridine hydrochloride in 8.0 mL of 2-ethoxyethanol was heated at 110-120 C. for 1 hour to yield 402 mg of 7-bromo-4-{3-chloro-4-[(1-methyl-1H-imidazol-2-yl) sulfanyl]anilino}-3-quinolinecarbonitrile as a bright yellow solid, mp 258-261 C.; 1H NMR (DMSO-d6) delta 8.84 (s, 1H), 8.51 (d, J=9 Hz, 1H), 8.22 (d, J=2 Hz, 1H), 7.91 (d, J=2 Hz, 1H), 7.90 (d, J=2 Hz, 1H), 7.75 (d, J=2 Hz, 1H), 7.60 (d, J=1.8 Hz, 1H); 7.30 (dd, J=8, 2 Hz, 1H), 7.18 (d, J=8 Hz, 1H), 3.77 (s, 3H); MS (ES) m/z 469.9, 471.9 (M+1). Analysis for C20H13BrClN5S-1.8HCl: Calcd: C, 44.78;H, 2.78; N, 13.06. Found: C, 44.74;H, 2.78; N, 13.12.

References: [1]Patent: US2002/26052,2002,A1 .

47
[ 133088-44-5 ]
[ 364793-57-7 ]
7-Bromo-4-(2-chloro-5-methoxy-4-methylanilino)-3-guinolinecarbonitrile [ No CAS ]
7-bromo-4-(2-chloro-5-methoxy-4-methylanilino)-3-quinolinecarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%	With sodium hydrogencarbonate; In 1-ethoxyethanol; ethyl acetate;	REFERENCE EXAMPLE 75 7-Bromo-4-(2-chloro-5-methoxy-4-methylanilino)-3-guinolinecarbonitrile A mixture of 2-chloro-4-methyl-5-methoxy aniline (prepared by the procedure described in Theodoridis, G., Pesticide Science, 30 (3), 259 (1990)-1H-) (265 mg, 1.71 mmol), <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (400 mg, 1.5 mmol) and pytidine hydrochloride (170 mg) in 4 mL of ethoxyethanol was heated at reflux for 1.5 hours and concentrated. The residue was treated with saturated sodium bicarbonate and the resulting precipitate was collected by filtration and dried. The product was dissolved in ethyl acetate and filtered through hydrous magnesium silicate. The filtrate was concentrated, and the resulting solid was purified by flash silica gel chromatography, eluding with 3:1 hexane: ethyl acetate to give 210 mg (35% yield) of 7-bromo-4-(2-chloro-5-methoxy-4-methylanilino)-3-quinolinecarbonitrile as a white solid, mp 215-217 C.; 1H NMR (DMSO-d6) delta 10.05 (s, 1H), 8.55 (s, 1H), 8.50 (d, J=9 Hz, 1H), 8.13 (s, 1H), 7.84 (d, J=9 Hz, 1H), 7.37 (s, 1H), 7.14 (s, 1H), 3.79 (s, 3H), 2.20 (s, 3H); MS (ES) m/z 402.0 (M+1). Analysis for C18H13BrClN3O: Calcd: C, 53.69;H, 3.25; N, 10.44. Found: C, 53.60;H, 3.43; N, 10.28.

References: [1]Patent: US2002/26052,2002,A1 .

48
[ 1135-12-2 ]
[ 364793-57-7 ]
4-(4-benzylanilino)-7-bromo-3-quinolinecarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	With pyridine hydrochloride; In 1-ethoxyethanol;	REFERENCE EXAMPLE 9 4-(4-Benzylanilino)-7-bromo-3-quinolinecarbonitrile A mixture of 4-aminodiphenylmethane (604 mg, 3.3 mmol), <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (800 mg, 3.0 mmol) and pyridine hydrochloride (30 mg) in 15 nL of ethoxyethanol was heated at reflux for I hour. The mixture was cooled, poured into 5% sodium carbonate solution, and stirred. The product was filtered, washed with water, and dried to provide 1.20 g (96% yield) of 4-(4-benzylanilino)-7-bromo-3-quinolinecarbonitrile as a tan solid, mp 195-197 C; 1H NMR (DMSO-d6) delta 3.99 (s, 2H), 7.26 (mn, 9H), 7.81 (dd, J=9, 2 Hz, 1H), 8.12 (d, J=2 Hz, 1H), 8.41 (d, J=9 Hz, 1H), 8.57 (s, 1H), 9.91 (s, 1H); MS (ES) m/z 416.1 (M+1). Analysis for C23Hl6 BrN3: Calcd: C, 66.68;H, 3.89; N, 10.14. Found: C, 66.67;H, 3.96; N, 9.81.

References: [1]Patent: US2002/26052,2002,A1 .

49
[ 98446-49-2 ]
[ 364793-57-7 ]
7-Bromo-4-(2,4-dichloro-5-methoxyanilino)-3-quinolinecarbonitlile [ No CAS ]
[ 364793-60-2 ]

Yield	Reaction Conditions	Operation in experiment
51%	With pyridine hydrochloride; sodium hydrogencarbonate; In 1-ethoxyethanol; ethyl acetate;	REFERENCE EXAMPLE 8 7-Bromo-4-(2,4-dichloro-5-methoxyanilino)-3-quinolinecarbonitlile A mixture of 2,4-dichloro-5-methoxy aniline (prepared by the procedure described in WO 8501939-Al) (202 mg, 1.05 mmol), <strong>[364793-57-7]7-bromo-4-chloro-3-quinolinecarbonitrile</strong> (267 mg, 1.0 mmol) and pyridine hydrochloride (20 mg) in 10 mL of ethoxyethanol was heated at reflux for 1.5 hours, and concentrated. The residue was treated with saturated sodium bicarbonate. The solids were filtered and dried. The product was then dissolved in ethyl acetate and filtered through hydrous magnesium silicate. The filtrate was concentrated, and the resulting solids were triturated with a small quantity of ethyl acetate to give the first crop of product as a yellow solid. The filtrate was purified by flash silica gel chromatography, eluding with 1:1 hexane: ethyl acetate to give a second crop of product, providing a total of 216 mg (51% yield) of 7-bromo-4-(2,4-dichloro-5-methoxyanilino)-3-quinolinecarbonitrile as a yellow solid, mp 192-193 C; 1H NMR (DMSO-d6/trifluoroacetic acid)8 3.91 (s, 3H), 7.59 (s, 1H), 7.86 (s, 1H), 8.15 (dd, J=9, 2 Hz, 1H), 8.26 (d, J=2 Hz, 1H), 8.74 (d, J=9 Hz, 1H), 9.28 (s, 1H); MS (ES) mlz 424.0 (M+1). Analysis for C17H10BrCl2 N3O: Calcd: C, 48.26;H, 2.38; N, 9.93. Found: C, 48.06;H, 2.53; N, 9.71.

References: [1]Patent: US2002/26052,2002,A1 .

50
[ 364793-57-7 ]
7-cyclopropyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}piperidin-1-yl]quinoline-3-carbonitrile [ No CAS ]

References: [1]Patent: WO2018/34918,2018,A1 .

51
[ 364793-57-7 ]
4-((3S,4S)-3-methyl-4-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)piperidin-1-yl)-7-(oxazol-2-yl)quinoline-3-carbonitrile [ No CAS ]

References: [1]Patent: WO2018/34918,2018,A1 .

52
[ 364793-57-7 ]
4-((3S,4S)-3-methyl-4-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)piperidin-1-yl)-7-phenylquinoline-3-carbonitrile [ No CAS ]

References: [1]Patent: WO2018/34918,2018,A1 .

53
[(3S,4S)-3-methylpiperidin-4-yl][3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone hydrochloride [ No CAS ]
[ 364793-57-7 ]
7-bromo-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}piperidin-1-yl]quinoline-3-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 60.0℃;	DIPEA (0.588 ml, 3.36 mmol) was added to a solution of 7-bromo-4-chloroquinoline-3- carbonitrile (300 mg, 1.121 mmol) in DMF (2 ml). ((35,45)-3-methylpiperidin-4-yl)(3- (trifluoromethyl)-5 ,6-dihydro- [1 ,2,4jtriazolo[4,3 -aj pyrazin-7(8H)-yl)methanone and HC1(417 mg, 1.178 mmol) were added to the mixture. The mixture was heated to 60 C and stirred overnight. The mixture was then cooled to room temperature. Water (l5mL) was added and stirred for 5mm. The filtration collected a solid which was washed with extra water and dried over high vacuo to give 7-bromo-4-((3S,4S)-3-methyl-4-(3-(trifluoromethyl)- 5,6,7, 8-tetrahydro- [1 ,2,4jtriazolo [4,3-al pyrazine-7-carbonyl)piperidin- 1 -yl)quinoline-3 -carbonitrile

References: [1]Patent: WO2018/34918,2018,A1 .Location in patent: Page/Page column 133; 134.

54
piperidin-4-yl [3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone hydrochloride [ No CAS ]
[ 364793-57-7 ]
7-bromo-4-(4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}piperidin-1-yl)quinoline-3-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
61 mg	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 90.0℃; for 15.0h;Sealed tube;	<strong>[364793-57-7]7-bromo-4-chloroquinoline-3-carbonitrile</strong> (250 mg, 0.94 mmol), piperidin-4-yl(3 - (trifluoromethyl)-5 ,6-dihydro- [1 ,2,4jtriazolo [4,3-al pyrazin-7(8H)-yl)methanone hydrochloride(381 mg, 1.12 mmol), DIPEA (0.490 mL, 2.80 mmol), and DMF (4.67 mL) were combined in a sealed tube. The reaction was heated to 90 C for 15h. The mixture was diluted with EtOAc and washed with water 3x. The organic layer was dried with magnesium sulfate, filtered, concentrated and purified by silica gel chromatography (0-70% 3:1 EtOAc:EtOH). The combined fractions were concentrated to give the title compound (61 mg, 0.11 mmol).MS: 536 (M + 1). Human CYP8B1 1C50 (nM) 12

References: [1]Patent: WO2018/34918,2018,A1 .Location in patent: Page/Page column 98.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Blaise Reaction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Ritter Reaction • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Thorpe-Ziegler Reaction

Related Functional Groups of
[ 364793-57-7 ]

Bromides

A126889 [75090-52-7]

7-Bromo-4-chloroquinoline

Similarity: 0.86

A179493 [1375108-40-9]

7-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A312050 [1314687-82-5]

6-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A182202 [406204-90-8]

6-Bromo-2,4-dichloroquinoline

Similarity: 0.79

A287357 [65340-70-7]

6-Bromo-4-chloroquinoline

Similarity: 0.75

Chlorides

A126889 [75090-52-7]

7-Bromo-4-chloroquinoline

Similarity: 0.86

A104559 [214483-20-2]

4-Chloro-6-iodoquinoline-3-carbonitrile

Similarity: 0.80

A182202 [406204-90-8]

6-Bromo-2,4-dichloroquinoline

Similarity: 0.79

A809063 [219763-83-4]

4-Chloroquinoline-6-carbonitrile

Similarity: 0.79

A643821 [63136-60-7]

4-Chloro-3-methylquinoline

Similarity: 0.76

Nitriles

A179493 [1375108-40-9]

7-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A312050 [1314687-82-5]

6-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A104559 [214483-20-2]

4-Chloro-6-iodoquinoline-3-carbonitrile

Similarity: 0.80

A809063 [219763-83-4]

4-Chloroquinoline-6-carbonitrile

Similarity: 0.79

A269840 [69875-49-6]

4-Chloroquinoline-3-carbonitrile

Similarity: 0.76

Related Parent Nucleus of
[ 364793-57-7 ]

Quinolines

A126889 [75090-52-7]

7-Bromo-4-chloroquinoline

Similarity: 0.86

A179493 [1375108-40-9]

7-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A312050 [1314687-82-5]

6-Bromoquinoline-3-carbonitrile

Similarity: 0.80

A104559 [214483-20-2]

4-Chloro-6-iodoquinoline-3-carbonitrile

Similarity: 0.80

A182202 [406204-90-8]

6-Bromo-2,4-dichloroquinoline

Similarity: 0.79

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CAS No.: 364793-57-7

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