78775-11-8|4-Bromo-3-methylbenzaldehyde| Ambeed

CAS No. :	78775-11-8
Formula :	C₈H₇BrO
M.W :	199.04
SMILES Code :	BrC1=C(C=C(C=O)C=C1)C
MDL No. :	MFCD07787170
InChI Key :	YBXGUHGVNUFFJU-UHFFFAOYSA-N
Pubchem ID :	10921521

Safety of [ 78775-11-8 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H332-H335
Precautionary Statements:	P261-P280-P305+P351+P338

Computational Chemistry of [ 78775-11-8 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.12
Num. rotatable bonds	1
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	44.5
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	17.07 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.92
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	2.67
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.57
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.	2.52
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	3.12
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.56

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.13
Solubility	0.146 mg/ml ; 0.000734 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.	-2.68
Solubility	0.416 mg/ml ; 0.00209 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	-3.59
Solubility	0.0512 mg/ml ; 0.000257 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.	-5.62 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)	1.09

Application In Synthesis of [ 78775-11-8 ]

* 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 [ 78775-11-8 ]

[ 78775-11-8 ] Synthesis Path-Downstream 1~55

1
[ 41963-20-6 ]
[ 78775-11-8 ]

Yield	Reaction Conditions	Operation in experiment
		Preparation of Intermediate 4-Bromo-3-methyl-benzaldehvde (l-2a):The starting material (4-bromo-3-methyl-benzonitrile, 12.8g, 65.3 mmol) was dissolved in toluene (120 ml_) and dichloromethane (20 mL) and cooled to -600C as a 1.5M diisobutylaluminum hydride in toluene (67 mL, 100 mmol) was added dropwise over 30 minutes keeping the temperature between -60 and -500C. The reaction was allowed to warm slowly to room temperature and stirred for an additional 3 hours. The reaction was quenched by adding ethyl acetate and stirring for 20 minutes before the addition of 1 N aqueous hydrochloric acid at 0°C. The reaction mixture was then allowed to warm slowly to room temperature before extractive workup in the usual manner using ethyl acetate (2 times). The combined organic layers were washed with brine, dried over sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by chromatography on silica eluting with 5percent ethyl acetate in heptane to yield 5.6 g of the title compound (l-2a).1H NMR (CDCI3): delta 2.47 (s, 3H), 7.54 (dd, 1 H), 7.69-7.72 (m, 2H), 9.94 (s, 1H)
		Example II: Preparation of 4-bromo-3-methyl-benzaldehvde; A solution of 4-bromo-3-methyl-benzonitrile (500 mg) in dichloromethane was added at 0°C to a solution of diisobutylaluminium hydride ("DIBAL-H") in hexanes (IM) (2.6 ml). The reaction mixture was stirred at 0°C for 2 hours. The reaction mixture was poured on a mixture of ice (10 g) and aqueous hydrobromic acid (6M) (10 ml). The mixture was allowed to warm to ambient temperature and then extracted twice with dichloromethane. The combined organic phases were washed with water, dried over sodium sulfate, and concentrated to give 4-bromo-3-methyl-benzaldehyde (0.419 g) as a colorless oil. 1H-NMR (400 MHz, CDCl3): 9.95 (s, IH), 7.72 (m, 2H), 7.55 (d, IH), 2.50 (s, 3H) ppm.
		Example Il : Preparation of 4-bromo-3-methyl-benzaldehyde; A solution of 4-bromo-3-methyl-benzonitrile (commercially available) (500 mg) in dichloromethane was added at 0°C to a solution of diisobutylaluminium hydride ("DIBAL- H") (2.6.ml) in hexanes (IM). The mixture was stirred at 0°C for 2 hours. The reaction mixture was poured on a mixture of ice (10 g) and aqueous hydrobromic acid (6M) (10 ml). The mixture was allowed to warm to ambient temperature and then extracted twice with dichloromethane. The combined organic phases were washed with water, dried over sodium sulfate, and concentrated to give 4-bromo-3-methyl-benzaldehyde (0.419 g) as a colorless oil. 1H-NMR (400 MHz, CDCl3): 9.95 (s, IH), 7.72 (m, 2H), 7.55 (d, IH), 2.50 (s, 3H) ppm.

		A solution of 4-bromo-3-methyl-benzonitrile (commercially available) (500 mg) in dichloromethane (7.5 ml) was added at 00C to a solution of diisobutylaluminium hydride ("DIBAL-H") (2.6. ml) in hexanes (IM). The reaction mixture was stirred at 00C for 2 hours. The reaction mixture was poured on a mixture of ice (10 g) and aqueous hydrobromic acid (6M) (10 ml). The mixture was allowed to warm to ambient temperature and then extracted twice with dichloromethane. The combined organic phases were washed with water, dried over sodium sulfate, and concentrated to give 4-bromo-3-methyl-benzaldehyde (0.419 g) as a colorless oil. 1H-NMR (400 MHz, CDCl3): 9.95 (s, IH), 7.72 (m, 2H), 7.55 (d, IH), 2.50 (s, 3H) ppm.
	With diisobutylaluminium hydride; In hexane; at -40 - 20℃; for 1.5h;	To a solution of 4-bromo-3-methylbenzonitrile (0.975 g; 5.00 mmol) in anhyd CH2Cl2(7.5 mL) at ?40° C. was added DIBAL-H (7.5 mL of a 1M solution in hexanes; 7.5 mmol), dropwise over 5 min. The mixture was stirred 30 min at ?40° C., removed from the cooling bath and stirred 1 h at rt. The mixture was cooled in an ice bath, and excess hydride was quenched by dropwise addition of MeOH. After stirring 20 min, Rochelle's salt (satd aq. solution) was added, the mixture was stirred at rt overnight, and the layers were separated. The aqueous layer was extracted with CH2Cl2(×2), combined organics were washed (H2O, brine), dried over Na2SO4, filtered and concentrated in vacuo. The residue was purified by flash chromatography (EtOAc/hexanes), affording the title compound as a colorless solid (Note 1). Note 1 The title compound was oxidized rapidly on standing in air to a mixture of benzaldehyde and benzoic acid.

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.
[2]Patent: WO2008/59335,2008,A1 .Location in patent: Page/Page column 26.
[3]Patent: WO2009/49846,2009,A1 .Location in patent: Page/Page column 24.
[4]Patent: WO2009/80250,2009,A2 .Location in patent: Page/Page column 42.
[5]Patent: WO2010/20521,2010,A1 .Location in patent: Page/Page column 46.
[6]Patent: CN102516115,2016,B .Location in patent: Paragraph 0602-0604.

2
[ 78775-11-8 ]
[ 79257-61-7 ]
4-bromo-N-(3,5-dimethoxyphenyl)-3-methylcinnamamide [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 3439 - 3450.

3
[ 78775-11-8 ]
[ 126-30-7 ]
[ 146308-28-3 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 3439 - 3450.

4
[ 78775-11-8 ]
[ 122-51-0 ]
[ 75986-22-0 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

5
[ 75-17-2 ]
[ 6933-10-4 ]
[ 78775-11-8 ]

References: [1]Monatshefte fur Chemie,1962,vol. 93,p. 271 - 273.

6
[ 141-82-2 ]
[ 78775-11-8 ]
[ 90772-60-4 ]

References: [1]Monatshefte fur Chemie,1962,vol. 93,p. 271 - 273.

7
[ 78775-11-8 ]
[ 5674-02-2 ]
1-(4-Bromo-3-methyl-phenyl)-3-methyl-butan-1-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

8
[ 78775-11-8 ]
[ 925-90-6 ]
1-(4-Bromo-3-methyl-phenyl)-propan-1-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

9
[ 78775-11-8 ]
[ 1068-55-9 ]
1-(4-Bromo-3-methyl-phenyl)-2-methyl-propan-1-ol [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

10
[ 149104-89-2 ]
[ 78775-11-8 ]

Yield	Reaction Conditions	Operation in experiment
89%	With manganese(IV) oxide; In dichloromethane; at 20℃; for 12h;	Step 3: Preparation of 4-bromo-3-methylbenzaldehyde To a solution of (4-bromo-3-methylphenyl)methanol (420 mg, 2.09 mmol) in DCM (6 mL) at rt was added MnO2 (1.82 g, 20.9 mmol). The reaction mixture was stirred for 12 h, filtered and concentrated under reduced pressure to give 4-bromo-3-methyl-benzaldehyde (372 mg; yield 89percent) as an oil.
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 12h;	3.7 g (43 mmol, 10 eq) of manganese dioxide are added to a solution of 900 mg (4.3 mmol, 1 eq) of (4-bromo-3-methylphenyl)methanol in 8 mL of dichloromethane. The reaction mixture is stirred for 12 hours at room temperature. The solid is filtered off and the solvent is evaporated off. 900 mg of 4-bromo-3-methylbenzaldehyde are obtained in oil form and used in the following reaction without further purification

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.
[2]Tetrahedron Letters,2007,vol. 48,p. 9144 - 9147.
[3]Patent: US2013/131016,2013,A1 .Location in patent: Paragraph 0191.
[4]Organic and Biomolecular Chemistry,2011,vol. 9,p. 4276 - 4286.
[5]Journal of Medicinal Chemistry,2010,vol. 53,p. 3973 - 4001.
[6]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.
[7]Patent: WO2006/18326,2006,A1 .Location in patent: Page/Page column 44.
[8]Organic Letters,2014,vol. 16,p. 2318 - 2321.

11
[ 3095-95-2 ]
[ 78775-11-8 ]
3-(4-bromo-3-methylphenyl)acrylic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1999,vol. 64,p. 1823 - 1830.

12
[ 7697-28-1 ]
[ 78775-11-8 ]

References: [1]Journal of Organic Chemistry,1999,vol. 64,p. 1823 - 1830.
[2]Patent: US2013/131016,2013,A1 .

13
[ 78775-11-8 ]
2-(diethylphosphono)butyric acid [ No CAS ]
3-(4-bromo-3-methylphenyl)-2-ethylacrylic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1999,vol. 64,p. 1823 - 1830.

14
[ 78775-11-8 ]
[ 176961-13-0 ]
[ 254744-26-8 ]

References: [1]Bioorganic and medicinal chemistry letters,2003,vol. 13,p. 1093 - 1096.

15
[ 78775-11-8 ]
[ 100945-15-1 ]
[ 905281-17-6 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

16
[ 78775-11-8 ]
[ 850321-21-0 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

17
[ 78775-11-8 ]
[ 850321-16-3 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

18
[ 78775-11-8 ]
[ 850321-18-5 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

19
[ 78775-11-8 ]
[ 850321-17-4 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

20
[ 78775-11-8 ]
[ 850321-19-6 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

21
[ 78775-11-8 ]
[ 850321-20-9 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.

22
[ 148547-19-7 ]
[ 78775-11-8 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3774 - 3789.
[2]Organic and Biomolecular Chemistry,2011,vol. 9,p. 4276 - 4286.
[3]Patent: US2013/131016,2013,A1 .

23
[ 7697-28-1 ]
sodium amalgam [ No CAS ]
[ 78775-11-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

24
[ 78775-11-8 ]
[ 73206-52-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

25
[ 78775-11-8 ]
1-Bromo-2-methyl-4-propyl-benzene [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

26
[ 78775-11-8 ]
1-Bromo-2-methyl-4-(3-methyl-butyl)-benzene [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

27
[ 78775-11-8 ]
Acetic acid 1-(4-bromo-3-methyl-phenyl)-propyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

28
[ 78775-11-8 ]
Acetic acid 1-(4-bromo-3-methyl-phenyl)-2-methyl-propyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

29
[ 78775-11-8 ]
Acetic acid 1-(4-bromo-3-methyl-phenyl)-3-methyl-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

30
[ 78775-11-8 ]
[ 185329-93-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

31
[ 78775-11-8 ]
3-(2-Methyl-4-propyl-phenyl)-thiophene-2-sulfonic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

32
[ 78775-11-8 ]
[ 185329-94-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

33
[ 78775-11-8 ]
3-(4-Isobutyl-2-methyl-phenyl)-thiophene-2-sulfonic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

34
[ 78775-11-8 ]
[ 185329-95-7 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

35
[ 78775-11-8 ]
3-[2-Methyl-4-(3-methyl-butyl)-phenyl]-thiophene-2-sulfonic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

36
[ 78775-11-8 ]
1-[3-(2-Methyl-4-propyl-phenyl)-thiophene-2-sulfonyl]-1H-pyrrole [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

37
[ 78775-11-8 ]
1-[3-(4-Isobutyl-2-methyl-phenyl)-thiophene-2-sulfonyl]-1H-pyrrole [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

38
[ 78775-11-8 ]
1-{3-[2-Methyl-4-(3-methyl-butyl)-phenyl]-thiophene-2-sulfonyl}-1H-pyrrole [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

39
[ 78775-11-8 ]
N-(4-bromo-3-methyl-5-isoxazolyl)-3-(2-methyl-4-propylphenyl)thiophene-2-sulfonamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

40
[ 78775-11-8 ]
N-(4-bromo-3-methyl-5-isoxazolyl)-3-[4-iso-butyl-2-(methylphenyl)thiophene]-2-sulfonamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

41
[ 78775-11-8 ]
N-(4-bromo-3-methyl-5-isoxazolyl)-3-(4-iso-pentyl-2-methylphenyl)thiophene-2-sulfonamide [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2651 - 2656.

42
[ 78775-11-8 ]
[ 146308-31-8 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 3439 - 3450.

43
[ 78775-11-8 ]
[ 146308-30-7 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 3439 - 3450.

44
[ 78775-11-8 ]
[ 146308-29-4 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1992,p. 3439 - 3450.

45
[ 537-92-8 ]
[ 78775-11-8 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

46
[ 78775-11-8 ]
[ 75986-23-1 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

47
[ 78775-11-8 ]
[ 75986-62-8 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

48
[ 78775-11-8 ]
[ 75986-40-2 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

49
[ 78775-11-8 ]
(E)-3-[4-(Chloro-pyridin-3-yl-methyl)-3-methyl-phenyl]-2-methyl-acrylic acid ethyl ester [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

50
[ 78775-11-8 ]
[ 75987-39-2 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

51
[ 6933-10-4 ]
[ 78775-11-8 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 1149 - 1155.

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 13 4-Bromo-3-methyl benzaldehyde. N-4-chlorobenzyl-N-(4-bromo-3-methylbenzoyl)-4-O-methylhydroxylamine)phenoxymethyl-copoly(styrene-1percent-divinylbenzene)-resin (0.2 g, 0.5 mmol/g 0.1 mmol), prepared as in Example 11, is suspended in diethyl ether for 10 minutes and then cooled to 5° C. in an orbital shaker. The suspension is treated with LiAlH3 OMe (0.46 M in diethyl ether, 0.2 mL, 0.092 mmol) and agitated for 30 minutes at this temperature. The reaction mixture is quenched by the addition of aqueous 2 M HCl and vortexed for 30 minutes. Sodium potassium tartrate is added and the mixture is vortexed for a further 10 minutes. Sodium sulfate is added and the mixture is filtered through a plug of silica gel, washing thoroughly with dichloromethane. The filtrate is concentrated to give 4-bromo-3-methyl benzaldelhyde. GC MS: EI Area=99.5percent, m/z 179/199 (Br)[M]+; 1 H NMR (CDCl3) delta 9.94 (1H,s), 7.70 (2H,d), 7.52 (1H,d), 2.45 (3H,s); MS (EI): m/z=199 [M+H]+.

53
[ 78775-11-8 ]
[ 21204-67-1 ]
[ 877064-90-9 ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 90℃; for 1h;	2.1 g (6.45 mmol, 1.5 eq) of methyl triphenylphosphoranylideneacetate are added to a solution of 900 mg of <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> in 5 ml of toluene. The reaction mixture is heated at 90°C for 1 hour. The solvent is evaporated off and the residual oil is chromatographed on silica gel (8/2 heptane/ethyl acetate). 610 mg of methyl (E)-3-(4-bromo-3-methylphenyl)acrylate are obtained in oil form. Yield = 55percent over steps a, b and c

References: [1]Patent: WO2006/18326,2006,A1 .Location in patent: Page/Page column 44.

54
[ 78775-11-8 ]
[ 1779-49-3 ]
[ 90560-53-5 ]

References: [1]Tetrahedron Letters,2007,vol. 48,p. 9144 - 9147.

55
[ 78775-11-8 ]
[ 180082-96-6 ]

Yield	Reaction Conditions	Operation in experiment
96%	With hydroxylamine hydrochloride; triethylamine; In ethanol; for 2h;Reflux;	Step 4: Preparation of <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> oxime To a mixture of <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> (372 mg, 1.87 mmol) and hydroxylamine hydrochloride (306.5 mg, 4.41 mmol) in ethanol (5 mL) at rt was added Et3N (0.15 mL). The reaction mixture was heated under reflux for 2 h, cooled to rt and concentrated under reduced pressure. The residue was dissolved in EA (10 mL), washed with water, dried over MgSO4, filtered and concentrated under reduced pressure to give <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> oxime (384 mg; yield 96percent) as a white solid.
	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; at 20℃; for 2h;	Example 12: Preparation of 4-bromo-3-methyl-benzaldehvde oxime; To a solution of <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> (4.3 g) (Example II) in ethanol (50 ml), were added at ambient temperature hydroxylamine hydrochloride (1.75 g), sodium acetate (2.07 g) and water (15 ml). The reaction mixture was stirred at ambient temperature for 3 hours. The reaction mixture was concentrated and the residue partitioned between ethyl acetate and aqueous sodium hydroxide (2M). The phases were separated and the organic phase was washed with brine, dried over sodium sulfate, and concentrated. The residue was purified by column chromatography on silica gel (eluent: cyclohexane / ethyl acetate 4:1) to give <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> oxime (3.65 g) as a white solid. 1H-NMR (400 MHz, CDCl3): 8.05 (s, IH), 7.50 (m, 2H), 7.25 (d, IH), 2.40 (s, 3H) ppm.
	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; at 20℃; for 3h;	Example 12: Preparation of <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> oxime; To a solution of <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> (4.3 g) (Example II) in ethanol (50 ml), were added at ambient temperature hydroxylamine hydrochloride (1.75 g), sodium acetate (2.07 g) and water (15 ml). The reaction mixture was stirred at ambient temperature for 3 hours. The reaction mixture was concentrated and the residue diluted with ethyl acetate and aqueous sodium hydroxide (2M). The phases were separated and the organic phase was washed with brine, dried over sodium sulfate, and concentrated. The residue was purified by chromatography on silica gel (eluent: cyclohexane / ethyl acetate 4:1) to give 4-bromo-3- methyl-benzaldehyde oxime (3.65 g) as a white solid. 1H-NMR (400 MHz, CDCl3): 8.05 (s, IH), 7.50 (m, 2H), 7.25 (d, IH), 2.40 (s, 3H) ppm.

	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; at 20℃; for 3h;	To a solution of <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> (4.3 g) (Example 1.1) in ethanol (50 ml), were added at ambient temperature hydroxylamine hydrochloride (1.75 g), sodium acetate (2.07 g) and water (15 ml). The reaction mixture was stirred at ambient temperature for 3 hours. The reaction mixture was concentrated and the residue was partitioned between ethyl acetate and aqueous sodium hydroxide (2M). The phases were separated and the organic phase was washed with brine, dried over sodium sulfate, and concentrated. The residue was purified by chromatography on silica gel (eluent: cyclohexane / ethyl acetate 4:1) to give <strong>[78775-11-8]4-bromo-3-methyl-benzaldehyde</strong> oxime (3.65 g) as a white solid. 1H-NMR (400 MHz, CDCl3): 8.05 (s, IH), 7.50 (m, 2H), 7.25 (d, IH), 2.40 (s, 3H) ppm.
	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; at 20℃; for 0.166667h;	4-Bromo-3-methylbenzaldehyde (25 g) was dissolved in ethanol (285 ml) and water (85 ml) then sodium acetate (11.8 g) and hydroxylamine hydrochloride (10 g) were added. The reaction mixture was stirred at room temperature for lOmin, then ethanol was evaporated in vacuo. The residue was extracted with ethyl acetate, washed with water, then 2N sodium hydroxide, then water and brine. The organic layers were combined, dried over sodium sulfate, filtered and evaporated. The residue (yellow oil) was crystallised from cyclohexane to afford <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> oxime as white crystals (19.2 g). LCMS (Method A) RT 1.63 min. [M+H]+ 215/216. lH NMR (400 MHz, CDC13) 2.45 (s, 3H), 7.30-7.60 (m, 4H), 8.10 (s, 1H).
19.2 g	With hydroxylamine hydrochloride; sodium acetate; In ethanol; water; at 20℃; for 0.166667h;	4-Bromo-3-methylbenzaldehyde (25 g) was dissolved in ethanol (285 ml) and water (85 ml) then sodium acetate (11.8 g) and hydroxylamine hydrochloride (10 g) were added. The reaction mixture was stirred at room temperature for lOmin, then ethanol was evaporated in vacuo. The residue was extracted with ethyl acetate, washed with water, then 2N sodium hydroxide, then water and brine. The organic layers were combined, dried over sodium sulfate, filtered and evaporated. The residue (yellow oil) was crystallised from cyclohexane to afford <strong>[78775-11-8]4-bromo-3-methylbenzaldehyde</strong> oxime as white crystals (19.2 g). LCMS (Method A) RT 1.63 min. [M+H]+ 215/216. lU NMR (400 MHz, CDC13) 2.45 (s, 3H), 7.30-7.60 (m, 4H), 8.10 (s, 1H).

References: [1]Patent: US2013/131016,2013,A1 .Location in patent: Paragraph 0192.
[2]Patent: WO2009/49846,2009,A1 .Location in patent: Page/Page column 24.
[3]Patent: WO2009/80250,2009,A2 .Location in patent: Page/Page column 43.
[4]Patent: WO2010/20521,2010,A1 .Location in patent: Page/Page column 46-47.
[5]Patent: WO2012/156400,2012,A1 .Location in patent: Page/Page column 193.
[6]Patent: WO2013/135674,2013,A1 .Location in patent: Page/Page column 74.

Historical Records

Technical Information

• Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 78775-11-8 ]

Aryls

A232868 [36276-24-1]

3-Bromo-4-methylbenzaldehyde

Similarity: 1.00

A128214 [1122-91-4]

4-Bromobenzaldehyde

Similarity: 0.97

A281038 [74553-29-0]

2,5-Dibromobenzaldehyde

Similarity: 0.94

A138255 [120173-41-3]

5-Bromoisophthalaldehyde

Similarity: 0.94

A178549 [24078-12-4]

4-Bromo-2-methylbenzaldehyde

Similarity: 0.94

Bromides

A232868 [36276-24-1]

3-Bromo-4-methylbenzaldehyde

Similarity: 1.00

A128214 [1122-91-4]

4-Bromobenzaldehyde

Similarity: 0.97

A281038 [74553-29-0]

2,5-Dibromobenzaldehyde

Similarity: 0.94

A138255 [120173-41-3]

5-Bromoisophthalaldehyde

Similarity: 0.94

A178549 [24078-12-4]

4-Bromo-2-methylbenzaldehyde

Similarity: 0.94

Aldehydes

A232868 [36276-24-1]

3-Bromo-4-methylbenzaldehyde

Similarity: 1.00

A128214 [1122-91-4]

4-Bromobenzaldehyde

Similarity: 0.97

A281038 [74553-29-0]

2,5-Dibromobenzaldehyde

Similarity: 0.94

A138255 [120173-41-3]

5-Bromoisophthalaldehyde

Similarity: 0.94

A178549 [24078-12-4]

4-Bromo-2-methylbenzaldehyde

Similarity: 0.94

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CAS No.: 78775-11-8

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CAS No.: 78775-11-8

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[ 78775-11-8 ]

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Bromides

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CAS No.: 78775-11-8

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CAS No.: 78775-11-8

Alternative Products

Product Details of [ 78775-11-8 ]

Safety of [ 78775-11-8 ]

Computational Chemistry of [ 78775-11-8 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 78775-11-8 ]

[ 78775-11-8 ] Synthesis Path-Downstream 1~55

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 78775-11-8 ]

Aryls

Bromides

Aldehydes

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Prevention

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Physical hazards

Health hazards

Environmental hazards

Inquiry

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Related Functional Groups of
[ 78775-11-8 ]