59907-13-0|2-Bromo-1-fluoro-3-methylbenzene| Ambeed

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Quality Control of [ 59907-13-0 ] Purity: 98% SDS Specification

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Product Details of [ 59907-13-0 ]

CAS No. :	59907-13-0
Formula :	C₇H₆BrF
M.W :	189.02
SMILES Code :	CC1=C(Br)C(F)=CC=C1
MDL No. :	MFCD08458010
Boiling Point :	No data available
InChI Key :	FYCXRRYRNRDSRM-UHFFFAOYSA-N
Pubchem ID :	108856

Safety of [ 59907-13-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H227-H315-H319-H335
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 59907-13-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	0
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	39.07
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	0.0 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.24
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	3.08
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.32
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.	3.79
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	3.4
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	3.17

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.45
Solubility	0.0677 mg/ml ; 0.000358 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.	-2.75
Solubility	0.338 mg/ml ; 0.00179 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	-3.92
Solubility	0.0228 mg/ml ; 0.000121 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	Low
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.	-5.27 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	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<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)	1.28

Application In Synthesis of [ 59907-13-0 ]

* 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 [ 59907-13-0 ]

[ 59907-13-0 ] Synthesis Path-Downstream 1~35

1
[ 59907-13-0 ]
[ 7688-03-1 ]
[ 77971-10-9 ]

References: [1]Journal of Organometallic Chemistry,1985,vol. 291,p. 9 - 24.

2
[ 59907-13-0 ]
[ 7641-40-9 ]
[ 77971-15-4 ]

References: [1]Journal of Organometallic Chemistry,1985,vol. 291,p. 9 - 24.

4
[ 54879-20-8 ]
[ 59907-13-0 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; hexafluorophosphoric acid; sodium nitrite; In water; at -10 - -5℃; for 0.5h;	2-Bromo-1 -fluoro-3-methylbenzene; A 200 mL round bottom flask, equipped with a magnetic stirring bar, was charged with 2-bromo-3-methylaniline (12.2 g, 65.58 mmol), 113 mL of water, and 17.5 mL of cone. HCI. The mixture was briefly heated to dissolve the solids, then cooled to -10 0C. To the resulting suspension a solution of NaNO2 (5.06 g, 73.38 mmol) in 13 mL of water was added dropwise at -5 to -10 0C. Then 16.8 mL of 60% HPF6 in water (122.23 mmol) was added, and the resulting suspension was stirred for 30 min. The precipitate was collected by vacuum filtration, washed with ice-cold water (2x30 mL), then with an ice-cold MeOH/ether (16mL/64mL) mixture and dried under vacuum at room temperature for 20 h to give 20.46 g (91%) of diazonium salt. The dry salt was thermally decomposed in 5 g batches in a small (25 mL) vacuum distillation apparatus under vacuum (2 mm Hg), at 165-175 0C, with receiving flask cooled with a dry ice/acetone mixture. The collected fractions were combined to give 7.85 g of 2-bromo-1 -fluoro-3-methylbenzene as a colorless oil. 1H NMR (300 MHz, CDCI3): delta 7.16 (1H), 6.92-7.04 (2H), 2.43 (3H).

References: [1]Patent: WO2006/51410,2006,A1 .Location in patent: Page/Page column 43.

5
[ 59907-13-0 ]
[ 887471-69-4 ]

Yield	Reaction Conditions	Operation in experiment
43%		2-Bromo-1-fluoro-3-methylbenzene (300 mg, 1.59 mmol) was dissolved in diethyl ether (3 ml) and triisopropyl borate (6.2 ml, 26.7 mmol) was added. The mixture was cooled at -78C under argon atmosphere. tert-Butyllithium solution (1.7M in pentane, 2.2 ml, 3.74 mmol) was added drop-wise. Then temperature was increased at -10C and the reaction was stirred for 30 min. Hydrochloric acid (5N, 2ml) was added and the reaction was stirred at room temperature for 30 min more. The mixture was extracted twice with diisopropyl ether, organic layers were basified with sodium hydroxide 2N and the aqueous phase was acidified with hydrochloric acid to pH 1. The aqueous was extracted twice with diethyl ether, washed with brine, dried over sodium sulphate and evaporated under reduced pressure to obtain a title compound as a white solid (117 mg, 43% yield). LRMS (m/z): 155 (M+1)+.
		Intermediate 5; 2-Fluoro-6-methylDhenylboronic acid; A 500 mL 3-neck round bottom flask, equipped with a magnetic stirring bar, thermometer, and nitrogen gas inlet, was charged with <strong>[59907-13-0]2-bromo-1-fluoro-3-methylbenzene</strong> (6.95 g, 36.80 mmol), B(O1Pr)3 (10.38 g, 12.7 mmol), and 60 mL of anhydrous ether under nitrogen. The mixture was cooled to -70 0C with a dry ice/acetone bath, then a solution of 1BuLi (1.7 M in pentane, 47.6 mL, 80.96 mmol) was added dropwise keeping internal temperature below -50 0C. The mixture was warmed to -5 0C and stirred for 30 min., then 35 mL of 5M HCI was added and stirred at room temperature for an additional 30 min. The mixture was extracted with MTBE (3x70 mL), the extract was washed with brine (2x50 mL), and evaporated under reduced pressure keeping the temperature below 20 0C. The resulting residue was dissolved in a mixture of 100 mL of aqueous 2M NaOH and 50 mL of ether. The mixture was washed with ether (3x50 mL), and the aqueous layer was carefully acidified with cone. HCI to pH 1 in an ice bath. The resulting precipitate was collected by vacuum filtration, washed with cold water (2x10 mL), and dried under vacuum at room temperature to give 2- fluoro-6-methylphenylboronic acid (1.63 g) as a tan solid. M. P 110-112 0C; 1H NMR (300 MHz, DMSO-d6): delta 8.40 (2H), 7.21 (1H), 6.96 (1H), 6.87 (1H), 2.30 (3H).

References: [1]Patent: EP2738172,2014,A1 .Location in patent: Paragraph 0155.
[2]Patent: WO2006/51410,2006,A1 .Location in patent: Page/Page column 43.

6
[ 25473-60-3 ]
[ 59907-13-0 ]
[ 1123175-97-2 ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 799 - 801.

7
[ 25473-60-3 ]
[ 59907-13-0 ]
[ 1123175-96-1 ]

References: [1]Tetrahedron Letters,2009,vol. 50,p. 799 - 801.

8
[ 59907-13-0 ]
[ 79099-07-3 ]
[ 1175689-29-8 ]

Yield	Reaction Conditions	Operation in experiment
61%		4-(2-Fluoro-6-methyl-phenyl)-4-hydroxy-piperidine-1-carboxylic acid tert-butyl ester To a solution of <strong>[59907-13-0]2-bromo-1-fluoro-3-methylbenzene</strong> (3.0 g, 15.9 mmol) in 70 mL of THF cooled to -78 C. was added n-BuLi (14.9 mL, 23.8 mmol, 1.6 M soln in hexane) dropwise. The mixture was stirred at -78 C. for 30 min at which time 1-Boc-4-piperidone (3.16 g, 15.9 mmol) in 15 mL of THF was added dropwise. The mixture was warmed to ambient temperature, quenched with saturated ammonium chloride, extracted with ethyl acetate, washed with water, brine, dried over sodium sulfate and concentrated. The residue was purified by column chromatography (20% EtOAc/Hexane) to afford 4-(2-fluoro-6-methyl-phenyl)-4-hydroxy-piperidine-1-carboxylic acid tert-butyl ester as a white solid (3.0 g, 61%). 1H NMR 400 MHz (CDCl3) delta 7.10 (m, 1H), 6.95 (d, 1H), 6.85 (m, 1H), 4.10-3.90 (m, 2H), 3.30-3.20 (m, 2H), 2.60 (s, 3H), 2.42-2.30 (m, 2H), 1.90-1.80 (m, 2H), 1.50 (s, 9H).

References: [1]Patent: US2009/197859,2009,A1 .Location in patent: Page/Page column 17.

9
[ 1402599-23-8 ]
[ 59907-13-0 ]
[ 1402597-60-7 ]

Yield	Reaction Conditions	Operation in experiment
		A 10 mL round-bottomed flask was charged with 2-bromo-l-fluoro-3- methylbenzene (0.13 mL, 0.70 mmol, Sigma-Aldrich, St. Louis, MO) and tetrahydrofuran (2.0 mL). The solution was cooled to -78 C, n-butyllithium (0.28 mL of a 2.5 M solution with hexane, 0.70 mmol, Sigma-Aldrich, St. Louis, MO) was added, and then the reaction mixture was stirred for 30 min. After that time, a solution of N-(l-benzofuran-2-ylmethylidene)-3,4-dihydro-2H-l,5- benzodioxepine-7-sulfonamide (intermediate A) (0.10 g, 0.28 mmol) and tetrahydrofuran (3.0 mL) was added. After stirring for 1 h, water (0.10 mL) was added, and the reaction mixture was warmed to room temperature andconcentrated. The residue was subjected to reversed-phase preparative HPLC (Phenomenex Gemini CI 8 column (Phenomenex, Inc., Torrance, CA)(150 x 30 mm, 5 muiotaeta) eluting with 0.10% trifluroacetic acid in acetonitrile-water, gradient of 10% to 90% over 10 min) to give N-(l-benzofuran-2-yl(2-fluoro-6- methylphenyl)methyl)-3,4-dihydro-2H-l,5-benzodioxepine-7-sulfonamide (0.013 g) as a yellow film (racemic mixture).1H NMR (300 MHz, methanol-d4) delta 7.48 (m, 1 H), 7.36 - 7.30 (m, 2 H), 7.25 - 7.14 (m, 5 H), 6.97 (d, J= 6.0 Hz 1 H), 6.86 (d, J= 9.0 Hz, 1 H), 6.80 (m, 1 H), 6.51 (s, 1 H), 6.11 (s, 1 H), 4.20 - 4.15 (m, 2 H), 4.13 - 4.08 (m, 2 H), 2.41 (s, 3 H), 2.20 - 2.12 (m, 2 H). m/z (ESI, +ve ion) 490.0 (M+Na)+. GK-GKRP EC50 (LCMS/MS) = 0.79 muMu. GK-GKRP IC50 (Binding) = 1.0 muMu.

References: [1]Patent: WO2012/138776,2012,A1 .Location in patent: Page/Page column 84.

10
[ 59907-13-0 ]
[ 106877-28-5 ]
1-fluoro-9-(perfluoropropyl)acridine [ No CAS ]

References: [1]Heterocyclic Communications,2013,vol. 19,p. 357 - 361.

11
[ 59907-13-0 ]
[ 1612288-72-8 ]

References: [1]Patent: EP2738172,2014,A1 .

12
[ 4746-97-8 ]
[ 59907-13-0 ]
C₂₃H₃₅FN₂ [ No CAS ]
C₂₃H₃₅FN₂ [ No CAS ]

References: [1]ChemMedChem,2011,vol. 6,p. 73 - 80.

13
[ 4746-97-8 ]
[ 59907-13-0 ]
C₁₃H₁₅FO [ No CAS ]

References: [1]ChemMedChem,2011,vol. 6,p. 73 - 80.

14
[ 59907-13-0 ]
(S)-tert-butyl 1,6-dioxohexahydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate [ No CAS ]
(S)-tert-butyl 2-(2-(2-fluoro-6-methylbenzoyl)-5-oxopyrrolidin-1-yl)ethylcarbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%		To a solution of 2-bromo-l-fluoro-3-methylbenzene (2.5 g, 10 mmol) in THF (20 mL) at -70 C was added n-BuLi (1.6 M in hexane) (6.9 mL, l l .Ommol) dropwise over 5 min by syringe along the wall of the flask. After adding, the reaction was stirred at this temperature for 30 min. Then the resulting solution was added into a solution of (S)- tert-butyl l,6-dioxohexahydropyrrolo[l,2-a]pyrazine-2(lH)-carboxylate (2.07 g, 11.0 mmol) in THF (10 mL). After stirred at -70C for 5 min, the reaction mixture was quenched with saturated NH4CI and extracted with EtOAc (2 x 20 mL), washed with brine, dried over Na2S04, filtered and concentrated in vacuo. The residue was purified by silica gel chromatography to give the title compound (2.2 g, yield : 40%); m/z (ES+) : 365 [M + H] + .

References: [1]Patent: WO2015/24878,2015,A1 .Location in patent: Page/Page column 113.

15
[ 59907-13-0 ]
[ 68-12-2 ]
3-bromo-2-fluoro-4-methylbenzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%		To a mixture of 2-bromo-l-fluoro-3-methylbenzene (3.0 g, 16 mmol) in anhydrous tetrahydrofuran (30 mL) at -78 C under nitrogen was added dropwise lithium diisopropylamide (2.0 M in n-heptane solution, 12 mL, 24 mmol). The mixture was stirred at this temperature for 0.5 hour, then N,N-dimethylformamide (3.5 g, 48 mmol) was added dropwise at -78 C. The reaction mixture was stirred at -78 C for another 2 hours. On completion, the mixture was poured into water (20 mL) and extracted with ethyl acetate (2 x 30 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 20: 1] to give compound B-252 (2.1 g, 62% yield) as a white solid. TLC [Petroleum ether: Ethyl acetate = 10: 1] : Rf = 0.4.
		To a stirred solution of 2-bromo-i- fiuoro-3-methyihenzene (. 0 g, 47.6 mmol) in THF (150 mE) was added LDA (26.2 ml, 52.4 mmol) at -70 C under a nitrogen atmosphere. The mixture was stirred for I h at -70C, then DMF (4.5 g, 61.6 rnmol) was added to the mixture. The mixture was allowed to warm to ii andstirred for 2 h. The reaction was quenched by addition of NH4C1 solution (10 mE) and extracted with EtOAc (2x30 mL). The organic layer was dried (Na2SO4), filtered and concentrated in vaeuo to give a residue. The residue was purified by silica gel column chromatography (PE:EtOAc ::20:1) to give the title compound.

References: [1]Patent: WO2016/100184,2016,A1 .Location in patent: Paragraph 00565-00566.
[2]Patent: WO2017/205193,2017,A1 .Location in patent: Page/Page column 88.

16
[ 59907-13-0 ]
methyl 7-bromo-6-methylbenzo[b]thiophene-2-carboxylate [ No CAS ]

References: [1]Patent: WO2016/100184,2016,A1 .

17
[ 59907-13-0 ]
methyl 7-cyclopropyl-6-methylbenzo[b]thiophene-2-carboxylate [ No CAS ]

References: [1]Patent: WO2016/100184,2016,A1 .

18
[ 59907-13-0 ]
7-cyclopropyl-6-methylbenzo[b]thiophene-2-carboxylic acid [ No CAS ]

References: [1]Patent: WO2016/100184,2016,A1 .

19
[ 59907-13-0 ]
methyl 7-cyano-6-methylbenzo[b]thiophene-2-carboxylate [ No CAS ]

References: [1]Patent: WO2016/100184,2016,A1 .

20
[ 59907-13-0 ]
7-cyano-6-methylbenzo[b]thiophene-2-carboxylic acid [ No CAS ]

References: [1]Patent: WO2016/100184,2016,A1 .

21
[ 59907-13-0 ]
[ 86-74-8 ]
9-(2-bromo-3-methylphenyl)-9H-carbazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With caesium carbonate; In N,N-dimethyl-formamide; at 150℃; for 12h;	<strong>[59907-13-0]2-bromo-3-fluorotoluene</strong> (1.89 g, 10 mmol),Carbazole (1.67 g, 10 mmol) and cesium carbonate (6.52 g, 20 mmol)Add 15mL dimethylformamide (DMF),The mixture was stirred at 150C for 12 hours, poured into 200 ml of water, and the precipitate was collected by filtration.After column purification, white solid 9-(2-bromo-3-methylphenyl)carbazole (3.1 g) was obtained with a yield of 92%.

References: [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15006 - 15009.
Angew. Chem.,2017,vol. 129,p. 15202 - 15205,4.
[2]Patent: CN107698613,2018,A .Location in patent: Paragraph 0058; 0059; 0060; 0061.

22
[ 59907-13-0 ]
[ 86-74-8 ]
C₃₇H₃₆BN [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15006 - 15009.
Angew. Chem.,2017,vol. 129,p. 15202 - 15205,4.
[2]Patent: CN107698613,2018,A .

23
[ 37500-95-1 ]
[ 59907-13-0 ]
C₂₇H₃₀BrN [ No CAS ]

References: [1]Angewandte Chemie - International Edition,2017,vol. 56,p. 15006 - 15009.
Angew. Chem.,2017,vol. 129,p. 15202 - 15205,4.

24
[ 59907-13-0 ]
ethyl 3-(5-fluoro-7-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)propanoate [ No CAS ]