[ CAS No. 50419-58-4 ] {[proInfo.proName]}

Name: 50419-58-4|2-Amino-3,4-dimethylbenzoic acid|98%
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Quality Control of [ 50419-58-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 50419-58-4 ]

Product Details of [ 50419-58-4 ]

CAS No. :	50419-58-4	MDL No. :	MFCD00130041
Formula :	C₉H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUOBMUYSNYMSDM-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	282450
Synonyms :

Calculated chemistry of [ 50419-58-4 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.74
TPSA :	63.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.573 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.162 mg/ml ; 0.000981 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.1 mg/ml ; 0.00664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Safety of [ 50419-58-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 50419-58-4 ]

* 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.

Upstream synthesis route of [ 50419-58-4 ]
Downstream synthetic route of [ 50419-58-4 ]

[ 50419-58-4 ] Synthesis Path-Upstream 1~10

1
[ 619-04-5 ]
[ 4315-14-4 ]
[ 50419-58-4 ]

Reference： [1] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828

2
[ 20205-43-0 ]
[ 50419-58-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
[2] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
[3] Journal of the American Chemical Society, 1965, vol. 87, # 24, p. 5554 - 5558
[4] Chemische Berichte, 1992, vol. 125, # 4, p. 849 - 856
[5] Patent: WO2009/53681, 2009, A1, . Location in patent: Page/Page column 31
[6] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2446 - 2459

3
[ 87-59-2 ]
[ 50419-58-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
[2] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
[3] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2446 - 2459

4
[ 6579-44-8 ]
[ 50419-58-4 ]

Reference： [1] Chemische Berichte, 1992, vol. 125, # 4, p. 849 - 856
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
[3] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153

5
[ 4315-13-3 ]
[ 50419-58-4 ]

Reference： [1] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 983 - 992

6
[ 49666-83-3 ]
[ 50419-58-4 ]

Reference： [1] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 983 - 992

7
[ 3637-01-2 ]
[ 50419-58-4 ]

Reference： [1] Acta Chemica Scandinavica (1947-1973), 1967, vol. 21, p. 983 - 992

8
[ 50419-58-4 ]
[ 129833-31-4 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
[2] Patent: WO2009/53681, 2009, A1, . Location in patent: Page/Page column 31

9
[ 50419-58-4 ]
[ 58138-74-2 ]
[ 129833-31-4 ]

Reference： [1] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828

10
[ 50419-58-4 ]
[ 117570-53-3 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222

[ 50419-58-4 ] Synthesis Path-Downstream 1~88

1
[ 20205-43-0 ]
[ 50419-58-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; dihydrogen peroxide; In water;	(c) oxidative ring opening using hydrogen peroxide in potassium hydroxide solution to give 3(4-dimethylanthranilic acid

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 217 - 222
[2]Journal of Organic Chemistry,1952,vol. 17,p. 149,153
[3]Journal of the American Chemical Society,1965,vol. 87,p. 5554 - 5558
[4]Chemische Berichte,1992,vol. 125,p. 849 - 856
[5]Patent: WO2009/53681,2009,A1 .Location in patent: Page/Page column 31
[6]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

2
[ 4315-13-3 ]
[ 50419-58-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1967,vol. 21,p. 983 - 992

3
[ 50419-58-4 ]
[ 7343-07-9 ]

Reference： [1]Journal of the American Chemical Society,1965,vol. 87,p. 5554 - 5558
[2]Chemische Berichte,1992,vol. 125,p. 849 - 856

4
[ 50419-58-4 ]
[ 129833-31-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium nitrate; sulfuric acid; potassium iodide;	(d) treatment of the latter acid with sulfuric acid, sodium nitrate and potassium iodide to give 3,4-dimethyl-2-iodobenzoic acid

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 217 - 222
[2]Patent: WO2009/53681,2009,A1 .Location in patent: Page/Page column 31

5
[ 50419-58-4 ]
[ 542-92-7 ]
[ 101126-31-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1985,p. 1785 - 1788

6
[ 50419-58-4 ]
[ 101126-30-1 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions II,1985,p. 1785 - 1788

7
[ 6579-44-8 ]
[ 50419-58-4 ]

Reference： [1]Chemische Berichte,1992,vol. 125,p. 849 - 856
[2]Journal of Medicinal Chemistry,1991,vol. 34,p. 217 - 222
[3]Journal of Organic Chemistry,1952,vol. 17,p. 149,153

8
[ 50419-58-4 ]
[ 117570-93-1 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 217 - 222

9
[ 87-59-2 ]
[ 50419-58-4 ]

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 217 - 222
[2]Journal of Organic Chemistry,1952,vol. 17,p. 149,153
[3]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

10
[ 50419-58-4 ]
3-[3-(3-hydroxy-[2]piperidyl)-2-oxo-propyl]-7,8-dimethyl-3<i>H</i>-quinazolin-4-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1952,vol. 17,p. 149,153

11
[ 50419-58-4 ]
3-[3-(3-methoxy-[2]piperidyl)-2-oxo-propyl]-7,8-dimethyl-3<i>H</i>-quinazolin-4-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1952,vol. 17,p. 149,153

12
[ 95-47-6 ]
Raney nickel [ No CAS ]
[ 50419-58-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1967,vol. 21,p. 983 - 992

13
[ 49666-83-3 ]
[ 50419-58-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1967,vol. 21,p. 983 - 992

14
[ 3637-01-2 ]
[ 50419-58-4 ]

Reference： [1]Acta Chemica Scandinavica (1947),1967,vol. 21,p. 983 - 992

15
[ 50419-58-4 ]
[ 5769-15-3 ]
3-(4-chlorobenzenesulfonyl)-7,8-dimethyl-2,4(1H,3H)-quinazolinedione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53.6%		Example 20 Synthesis of 3-(4-chlorobenzenesulfonyl)-7,8-dimethyl-2,4(1H,3H)-quinazolinedione (Compound 20) 365 mg (1.68 mmol) of 4-chlorobenzenesulfonylisocyanate and 230 mg (1.40 mmol) of <strong>[50419-58-4]2-amino-3,4-dimethylbenzoic acid</strong> were treated in the same way as in Example 1 to obtain 272 mg of the above-identified compound (yield 53.6%). Properties: colorless crystal, Melting point; 241-245 C., PMR (deltappm, DMSO-d6): 2.21 (3H,s), 2.32 (3H,s), 7.06 (1H,d), 7.63 (1H,d), 7.75 (2H,d), 8.18 (2H,d), 10.64 (1H,br).

Reference： [1]Patent: US5814631,1998,A

16
[ 50419-58-4 ]
[ 62484-19-9 ]

Yield	Reaction Conditions	Operation in experiment
4.26 g (62%)	With urea; In water; ethyl acetate;	a) A mixture of 5.96 g (0.036 mol) of <strong>[50419-58-4]2-amino-3,4-dimethylbenzoic acid</strong> and 4.33 g (0.072 mol) of urea was heated to 140 C. for 2 hrs. and at 180 C. for a further 2 hrs. The resulting brown mass was stirred with 100 ml of water and 100 ml of ethyl acetate, whereby a precipitate resulted. The precipitate was filtered off, dried in a vacuum and there were obtained light brownish crystals which were recrystallized from dimethylformamide/methanol. Yield: 4.26 g (62%) of 7,8-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione as beige crystals; m.p. 305-307 C.

Reference： [1]Patent: US5688803,1997,A

17
[ 1058142-60-1 ]
[ 50419-58-4 ]
[ 1058138-98-9 ]

Yield	Reaction Conditions	Operation in experiment
68%	With isopentyl nitrite; In chlorobenzene; at 150℃; for 1h;	The following reagents and solvents were charged <n="45"/>into a reaction vessel.Intermediate E: 630 mg (1.0 mmol) Chlorobenzene: 20 mL2-Amino-3, 4-dimethylbenzoic acid: 248 mg (1.5 mmol)Next, after 0.2 mL of isoamyl nitrite was slowly added dropwise to the solution, the reaction solution was heated and stirred in an oil bath at 1500C for 1 hour. After the temperature of the reaction solution was returned to room temperature, the solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography (developing solvent: chloroform) to thereby obtain a yellowish orange crystal. The obtained crystal was dried under vacuum and then subjected to sublimation purification to thereby obtain 480 mg of Exemplified Compound No. A-Il (0.7 mmol, yield 68%).Then, 708.3 as M+ of this compound was confirmed by MALDI-TOF MS (Matrix Assisted Laser Desorption/Ionization - Time of Flight Mass Spectroscopy) .Further, the structure of this compound was confirmed by NMR measurement.1H-NMR(CDCI3^OOMHZ) ?(ppm) : 7.62-7.42 (m, 22H) , 7.29 (m, 3H) ,6.20 (d, IH) , 6.18 (d, IH) ,6.09 (d, IH) , 5.78 (d, IH) ,2.32 (s, 3H) , 1.94 (s, 3H)

Reference： [1]Patent: WO2008/111540,2008,A1 .Location in patent: Page/Page column 42-43

18
[ 50419-58-4 ]
[ 530-62-1 ]
C₁₂H₁₅N₃O [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 15786 - 15787

19
[ 50419-58-4 ]
3,4-dimethylanthranilic acid sulfate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a suspension of 3,4-dimethyl anthranilie acid (1 ) (82.5 g) in water (300 ml_), add sodium hydroxide 30% (70 g). Most of the solid dissolves rapidly during the addition at 20-400C, The dissolution is complete upon stirring for ca. 1 hour at 30-400C to form a dark brownish solution which should be filtered over cellulose. The clear filtrate is then added to concentrated sulfuric acid (200 g) and water (300 mL) in such a way to keep the temperature below 500C. During the addition 3,4-dmethylanthranylc acid sulfate crystallizes to form a thick but stirrable slurry which is cooled to -5 (jacket - 10C). At this temperature, an aqueous solution of sodium nitrite (38 g) is added slowly in such a way to keep the temperature below -5 to 00C. At this stage a brownish solution is formed with foam on the surface. This solution is added slowly over 2-3 hours to a hot mixture of: Water (200 mL), concentrated sulfuric acid (20 g), potassium iodide (300 g), iodine (50 g) and heptanes (100 mL) under reflux at 75-800C. After the addition, maintain stirring for an additional 10-20 minutes until no gas evolves anymore. Then cool down to 40-50C and add sodium hydrogen sulfite solution 40% (55 g) in such a way to keep the temperature between 40-500C. Then add sodium hydroxide 30% (about 420 g) in such a way to keep the temperature between 40-500C (in order to set the pH between 2-3). Then add ethyl acetate (500 mL); stir for 30 minutes, then separate the layers and remove the lower aqueous phase. If required, filter the Interface over cellulose. Wash the remaining organic phase with brine (20% NaCI solution, 100 mL), and separate again the lower aqueous layer. Then concentrate the organic phase under vacuum and add methanol (250 mL), and filter the solution over cellulose. Weight the filtrate and take a sample for titration. Then add sodium methoxide 30% (about 84 g depending from the assay performed previously). Then add ethyl acetate (1000 mL) and remove the methanol by distillation under vacuum (about 300 mbar at Jacket 600C) and replace it continuously with ethyl acetate in such a way to maintain the volume constant (replace about 1000 mL distillate with fresh ethyl acetate). At this stage, the desired product crystallizes out. Stir about 30 minutes at 30-500C. Then cool down to O0C, and stir about 2 hours. Then collect the solid by filtration and wash with ethyl acetate (400 mL). Dry the solid under vacuum at 600C. Yield: 113.7 g of compound (2).

Reference： [1]Patent: WO2009/156459,2009,A1 .Location in patent: Page/Page column 5

20
[ 6089-09-4 ]
[ 50419-58-4 ]
[ 1227624-62-5 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 3274 - 3282

21
[ 50419-58-4 ]
[ 407-25-0 ]
[ 1420468-08-1 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

22
[ 50419-58-4 ]
[ 1420468-12-7 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

23
[ 50419-58-4 ]
[ 1420468-13-8 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

24
[ 50419-58-4 ]
[ 1420468-17-2 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

25
[ 50419-58-4 ]
[ 1420468-19-4 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

26
[ 50419-58-4 ]
[ 1420468-20-7 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

27
[ 50419-58-4 ]
C₂₀H₁₅NO₃ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

28
[ 50419-58-4 ]
C₂₆H₂₁NO₄ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

29
[ 50419-58-4 ]
[ 1420468-09-2 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

30
[ 50419-58-4 ]
[ 1420468-09-2 ]
[ 1420468-10-5 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

31
[ 50419-58-4 ]
[ 854020-54-5 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

32
[ 50419-58-4 ]
[ 16218-13-6 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

33
[ 50419-58-4 ]
[ 1420468-11-6 ]

Reference： [1]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459
[2]Helvetica Chimica Acta,2012,vol. 95,p. 2446 - 2459

34
[ 50419-58-4 ]
ethyl (6-(chloromethyl)-2,3-dimethylphenyl)carbamate [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 4750 - 4753

35
[ 50419-58-4 ]
C₁₂H₁₇NO₃ [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 4750 - 4753

36
[ 50419-58-4 ]
C₉H₁₃NO [ No CAS ]

Reference： [1]Chemical Communications,2017,vol. 53,p. 216 - 219
[2]Organic Letters,2017,vol. 19,p. 3219 - 3222
[3]Organic Letters,2015,vol. 17,p. 4750 - 4753

37
[ 50419-58-4 ]
1-ethyl 3-methyl 1',8,9-trimethyl-2'-oxospiro[benzo[b]azepine-4,3'-indoline]-1,3(5H)-dicarboxylate [ No CAS ]

Reference： [1]Organic Letters,2015,vol. 17,p. 4750 - 4753

38
[ 50419-58-4 ]
1-(2-hydroxyphenyl)-7,8-dimethylbenzo[1,2,3]triazin-4(1H)-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 11175 - 11183

39
[ 50419-58-4 ]
3-hydroxy-7,8-dimethylbenzo[1,2,3]triazin-4(3H)-one [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 11175 - 11183

40
[ 50419-58-4 ]
C₉H₁₂N₂O₂ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 11175 - 11183

41
[ 67-56-1 ]
[ 50419-58-4 ]
[ 31928-20-8 ]

Reference： [1]ACS Chemical Neuroscience,2016,vol. 7,p. 647 - 661
[2],
[3]Journal of Organic Chemistry,2015,vol. 80,p. 11175 - 11183

42
[ 50419-58-4 ]
2-((1S,2S)-2-hydroxycyclopentyl)-4,5-dimethyl-6-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

43
[ 50419-58-4 ]
4,5-dimethyl-6-(4-(1-methyl-1H-1,2,3-triazol-4-yl)benzyl)-2-((2S)-tetrahydrofuran-2-ylmethyl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

44
[ 50419-58-4 ]
2-(2-hydroxy-2-methylpropyl)-4,5-dimethyl-6-(4-(1H-pyrazol-1-yl)benzyl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

45
[ 50419-58-4 ]
6-(2-fluoro-4-(1H-pyrazol-1-yl)benzyl)-2-((1S,2S)-2-hydroxycyclopentyl)-4,5-dimethylisoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

46
[ 50419-58-4 ]
1,5-anhydro-2-(6-(4-chlorobenzyl)-4,5-dimethyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,4-dideoxy-L-threo-pentitol [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

47
[ 50419-58-4 ]
2-[(3S,4S)-4-hydroxytetrahydro-2H-pyran-3-yl]-6-(4-methoxybenzyl)-4,5-dimethyl-2,3-dihydro-1H-isoindol-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

48
[ 50419-58-4 ]
1,5-anhydro-2,4-dideoxy-2-(6-(3-fluoro-4-(methylcarbamoyl)benzyl)-4,5-dimethyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-L-threo-pentitol [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

49
[ 50419-58-4 ]
1,5-anhydro-2,4-dideoxy-2-(6-(4-(difluoromethoxy)benzyl)-4,5-dimethyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-L-threo-pentitol [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

50
[ 50419-58-4 ]
1,5-anhydro-2,4-dideoxy-2-(6-(4-fluoro-3-methoxybenzyl)-4,5-dimethyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-L-threo-pentitol [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

51
[ 50419-58-4 ]
2-((1S,2S)-2-hydroxycyclohexyl)-4,5-dimethyl-6-((6-methylpyridin-3-yl)methyl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1
[2]Patent: WO2015/163485,2015,A1

52
[ 50419-58-4 ]
1,5-anhydro-2-(6-(4-cyano-3-fluorobenzyl)-4,5-dimethyl-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2,4-dideoxy-L-threo-pentitol [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

53
[ 50419-58-4 ]
2-amino-5-bromo-3,4-dimethylbenzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen bromide; dimethyl sulfoxide; In water; at 10 - 35℃;	D) 2-amino-5-bromo-3, -dimethylbenzoic acid To a solution of 2-amino-3, 4-dimethylbenzoic acid (50.0 g) in DMSO (500 mL) was added hydrobromic acid (174 mL) while keeping the internal temperature at 25 to 30C, and the mixture was stirred overnight at room temperature. To the reaction mixture was added water (500 mL) , and the mixture was stirred for 30 min. The precipitate was collected by filtration, and washed with water to give the title compound (102 g: containing DMSO) . MS: [M-H]+ 241.9.
13.23 g	With hydrogen bromide; In water; dimethyl sulfoxide; at 0 - 35℃; for 20h;	To a mixture of 2-amino-3, 4-dimethylbenzoic acid (10 g) and DMSO (100 mL) was added hydrobromic acid (48% v/v, 35 mL) at 0C, and the mixture was stirred at room temperature for 20 hr. To the reaction mixture was added water (150 mL) at 0C and the mixture was stirred. The precipitate was collected by filtration, washed with water and dried to give the title compound (13.23 g) . MS, found: 244.1, 246.0.

Reference： [1]Patent: WO2015/163485,2015,A1 .Location in patent: Paragraph 0428
[2]ACS Chemical Neuroscience,2016,vol. 7,p. 647 - 661
[3]Patent: WO2018/194181,2018,A1 .Location in patent: Paragraph 0232

54
[ 50419-58-4 ]
methyl 2-amino-5-bromo-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1
[2]Patent: WO2018/194181,2018,A1

55
[ 50419-58-4 ]
methyl 5-bromo-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

56
[ 50419-58-4 ]
methyl 2-hydroxy-3,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

57
[ 50419-58-4 ]
methyl 2-hydroxy-3,4-dimethyl-5-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

58
[ 50419-58-4 ]
methyl 3,4-dimethyl-5-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)-2-(((trifluoromethyl)sulfonyl)oxy)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

59
[ 50419-58-4 ]
methyl 3,4-dimethyl-5-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

60
[ 50419-58-4 ]
methyl 2-formyl-3,4-dimethyl-5-(4-(1-methyl-1H-pyrazol-3-yl)benzyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

61
[ 50419-58-4 ]
methyl 2-hydroxy-3,4-dimethyl-5-(4-(1-methyl-1H-1,2,3-triazol-4-yl)benzyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

62
[ 50419-58-4 ]
methyl 3,4-dimethyl-5-(4-(1-methyl-1H-1,2,3-triazol-4-yl)benzyl)-2-(((trifluoromethyl)sulfonyl)oxy)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

63
[ 50419-58-4 ]
methyl 3,4-dimethyl-5-(4-(1-methyl-1H-1,2,3-triazol-4-yl)benzyl)-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

64
[ 50419-58-4 ]
methyl 2-formyl-3,4-dimethyl-5-(4-(1-methyl-1H-1,2,3-triazol-4-yl)benzyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

65
[ 50419-58-4 ]
3-hydroxy-4,5-dimethyl-6-(4-(1-methyl-1H-1,2,3-triazol-4yl)benzyl)-2-(((2S)-tetrahydrofuran-2-yl)methyl)isoindolin-1-one [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

66
[ 50419-58-4 ]
methyl 5-(4-(1H-pyrazol-1-yl)benzyl)-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

67
[ 50419-58-4 ]
methyl 5-(4-(1H-pyrazol-1-yl)benzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

68
[ 50419-58-4 ]
methyl 3,4-dimethyl-5-[4-(1H-pyrazol-1-yl)benzyl]-2-[(trifluoromethyl)sulfonyl]oxy}benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

69
[ 50419-58-4 ]
methyl 5-(4-(1H-pyrazol-1-yl)benzyl)-2-formyl-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

70
[ 50419-58-4 ]
methyl 5-(2-fluoro-4-(1H-pyrazol-1-yl)benzyl)-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

71
[ 50419-58-4 ]
methyl 5-(2-fluoro-4-(1H-pyrazol-1-yl)benzyl)-3,4-dimethyl-2-(((trifluoromethyl)sulfonyl)oxy)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

72
[ 50419-58-4 ]
methyl 5-(2-fluoro-4-(1H-pyrazol-1-yl)benzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

73
[ 50419-58-4 ]
methyl 5-(2-fluoro-4-(1H-pyrazol-1-yl)benzyl)-2-formyl-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

74
[ 50419-58-4 ]
methyl 5-(4-chlorobenzyl)-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

75
[ 50419-58-4 ]
methyl 5-(4-chlorobenzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

76
[ 50419-58-4 ]
methyl 5-(4-chlorobenzyl)-3,4-dimethyl-2-[(trifluoromethyl)sulfonyl]oxy}benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

77
[ 50419-58-4 ]
methyl 5-(4-chlorobenzyl)-2-formyl-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

78
[ 50419-58-4 ]
methyl 2-hydroxy-5-(4-methoxybenzyl)-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

79
[ 50419-58-4 ]
methyl 5-(4-methoxybenzyl)-3,4-dimethyl-2-(((trifluoromethyl)sulfonyl)oxy)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

80
[ 50419-58-4 ]
methyl 5-(4-methoxybenzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

81
[ 50419-58-4 ]
methyl 2-formyl-5-(4-methoxybenzyl)-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

82
[ 50419-58-4 ]
methyl 5-(3-fluoro-4-(methylcarbamoyl)benzyl)-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

83
[ 50419-58-4 ]
methyl 5-(3-fluoro-4-(methylcarbamoyl)benzyl)-3,4-dimethyl-2-(((trifluoromethyl)sulfonyl)oxy)benzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

84
[ 50419-58-4 ]
methyl 5-(3-fluoro-4-(methylcarbamoyl)benzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

85
[ 50419-58-4 ]
methyl 5-(3-fluoro-4-(methylcarbamoyl)benzyl)-2-formyl-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

86
[ 50419-58-4 ]
methyl 5-(4-(difluoromethoxy)benzyl)-2-hydroxy-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

87
[ 50419-58-4 ]
methyl 5-(4-(difluoromethoxy)benzyl)-3,4-dimethyl-2-vinylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

88
[ 50419-58-4 ]
methyl 5-(4-(difluoromethoxy)benzyl)-2-formyl-3,4-dimethylbenzoate [ No CAS ]

Reference： [1]Patent: WO2015/163485,2015,A1

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 50419-58-4 ] {[proInfo.proName]}

Quality Control of [ 50419-58-4 ]

Related Doc. of [ 50419-58-4 ]

Product Details of [ 50419-58-4 ]

Calculated chemistry of [ 50419-58-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 50419-58-4 ]

Application In Synthesis of [ 50419-58-4 ]

[ 50419-58-4 ] Synthesis Path-Upstream 1~10

[ 50419-58-4 ] Synthesis Path-Downstream 1~88

Pharmaceutical Intermediates of [ 50419-58-4 ]

Vadimezan Intermediates

Related Functional Groups of [ 50419-58-4 ]

Aryls

Amines

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 50419-58-4 ]

Related Functional Groups of
[ 50419-58-4 ]