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[ CAS No. 39996-22-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 39996-22-0

Chemical Structure| 39996-22-0

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Quality Control of [ 39996-22-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39996-22-0 ]

SDS Specification

Alternatived Products of [ 39996-22-0 ]

Product Details of [ 39996-22-0 ]

CAS No. :	39996-22-0	MDL No. :	MFCD06739588
Formula :	C₁₅H₁₅NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNMYELHTHAILAM-UHFFFAOYSA-N
M.W :	257.28	Pubchem ID :	7148512
Synonyms :

Calculated chemistry of [ 39996-22-0 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.7
TPSA :	61.55 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0678 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0235 mg/ml ; 0.0000912 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00444 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Safety of [ 39996-22-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 39996-22-0 ]

* 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 [ 39996-22-0 ]

[ 39996-22-0 ] Synthesis Path-Downstream 1~73

1
[ 39996-22-0 ]
2-Azido-5-phenyl-pentanoic acid [ No CAS ]
2-Azido-5-phenyl-pentanoic acid (2-benzoyl-4,5-dimethoxy-phenyl)-amide [ No CAS ]

Reference： [1]Tetrahedron Letters,1991,vol. 32,p. 5493 - 5496

2
[ 39996-22-0 ]
[ 60100-09-6 ]
[ 58487-55-1 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1988,vol. 27,p. 396 - 397

3
[ 638-07-3 ]
[ 39996-22-0 ]
2-Chloromethyl-6,7-dimethoxy-4-phenyl-quinoline-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 5176 - 5182

4
[ 4971-56-6 ]
[ 39996-22-0 ]
2-hydroxymethyl-6,7-dimethoxy-4-phenylquinoline-3-carboxylic acid lactone [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1999,vol. 47,p. 369 - 374

5
[ 108-86-1 ]
[ 26961-27-3 ]
[ 39996-22-0 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 2776 - 2795

6
[ 623-33-6 ]
[ 39996-22-0 ]
[ 477742-58-8 ]

Yield	Reaction Conditions	Operation in experiment
43%	With pyridine; for 36h;Heating / reflux;	Heat under reflux for 36 hours under an inert atmosphere a mixture of 4.5 g (17.6 mmol) of <strong>[39996-22-0](2-amino-4,5-dimethoxyphenyl)(phenyl)methanone</strong> (XXIaa), 5 g (36 mmol) of ethyl glycinate hydrochloride, and 30 ml of anhydrous pyridine. Add four 2.5 g (18 mmol) fractions of ethyl glycinate hydrochloride, every 6 hours. Allow to equilibrate to room temperature. Evaporate to dryness. Add 200 ml of water. Extract three times with 300 ml of dichloromethane. Dry the organic fractions on Na2SO4 Purify by chromatography (AcOEt 3/hexane 1/3% triethylamine). Recrystallize in EtOH/EtO2. One obtains 2.2 g of the abovenamed product in the form of colorless crystals. Yield: 43%. M:248-250 C. 1H-NMR (CDCl3, 200 MHz): d 3.71 (s, 3H, OCH3), 3.95 (s, 3H, OCH3), 4.31 (s, 2H, CH2), 6.64 (s, 1H Ar), 6.70 (s, 1H Ar), 7.27-7.59 (m, 5H Ar), 9.40 (s, 1H exchangeable, -NH).

Reference： [1]Patent: US2004/152888,2004,A1 .Location in patent: Page/Page column 24
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 2776 - 2795

7
[ 926888-02-0 ]
[ 108-86-1 ]
[ 39996-22-0 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

8
[ 255896-36-7 ]
[ 39996-22-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491
[2]Synthesis,2009,p. 2616 - 2626

9
[ 39996-22-0 ]
[ 517874-18-9 ]
[benzotriazol-1-yl-(2-benzoyl-4,5-dimethoxy-phenylcarbamoyl)-methyl]-carbamic acid benzyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

10
[ 39996-22-0 ]
[ 108-24-7 ]
[ 314272-81-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

11
[ 39996-22-0 ]
[ 98-88-4 ]
[ 873984-49-7 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

12
[ 39996-22-0 ]
[ 124-63-0 ]
[ 924635-63-2 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

13
[ 39996-22-0 ]
[ 98-59-9 ]
[ 309927-64-8 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

14
[ 20197-92-6 ]
[ 39996-22-0 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

15
[ 39996-22-0 ]
[ 924279-57-2 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

16
[ 39996-22-0 ]
<i>N</i>-(7,8-dimethoxy-2-oxo-5-phenyl-2,3-dihydro-1<i>H</i>-benzo[<i>e</i>][1,4]diazepin-3-yl)-2-methoxy-benzamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

17
[ 39996-22-0 ]
[ 926888-11-1 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

18
[ 5653-40-7 ]
[ 39996-22-0 ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 2311 - 2319

19
[ 91-16-7 ]
[ 39996-22-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

20
[ 4038-14-6 ]
[ 39996-22-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

21
[ 39996-22-0 ]
[ 375833-72-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

22
[ 39996-22-0 ]
[ 924635-64-3 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

23
[ 39996-22-0 ]
4-(5,6-dimethoxy-3-phenyl-1H-2-indolyl)-2-butanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

24
[ 39996-22-0 ]
[ 924635-65-4 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

25
[ 39996-22-0 ]
N-{4,5-dimethoxy-2-[5-methyl-2-furyl(phenyl)methyl]phenyl}acetamide [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

26
[ 39996-22-0 ]
[ 924635-66-5 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

27
[ 39996-22-0 ]
[ 924635-68-7 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

28
[ 39996-22-0 ]
1-(5,6-dimethoxy-3-phenyl-1H-2-indolyl)-4,4-dimethyl-3-pentanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

29
[ 39996-22-0 ]
4-(5,6-dimethoxy-1-methylsulfonyl-3-phenyl-1H-2-indolyl)-2-butanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

30
[ 39996-22-0 ]
[ 924635-67-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

31
[ 39996-22-0 ]
2-[2-furyl(phenyl)methyl]-4,5-dimethoxy-1-(4-methylphenylsulfonamido)benzene [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

32
[ 39996-22-0 ]
4-(1-benzoyl-5,6-dimethoxy-3-phenyl-1H-2-indolyl)-2-butanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

33
[ 39996-22-0 ]
[ 924635-59-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

34
[ 39996-22-0 ]
1-[5,6-dimethoxy-1-(4-methylphenylsulfonyl)-3-phenyl-1H-2-indolyl]-4,4-dimethyl-3-pentanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

35
[ 39996-22-0 ]
[ 924635-61-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

36
[ 39996-22-0 ]
3-[5,6-dimethoxy-1-(4-methylphenylsulfonyl)-3-phenyl-1H-2-indolyl]-1-(4-methylphenyl)-1-propanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

37
[ 39996-22-0 ]
[ 340696-16-4 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

38
[ 39996-22-0 ]
[ 309927-65-9 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

39
[ 39996-22-0 ]
[ 340696-26-6 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

40
[ 39996-22-0 ]
[ 309927-66-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

41
[ 39996-22-0 ]
1-[5,6-dimethoxy-1-(4-methylphenylsulfonyl)-3-phenyl-1H-2-indolyl]-3-pentanone [ No CAS ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

42
[ 98-88-4 ]
(η-2,5-Ph2C4H2N)(Ph3P)2ReH2 [ No CAS ]
[ 39996-22-0 ]

Reference： [1]Tetrahedron,2007,vol. 63,p. 474 - 491

43
[ 39996-22-0 ]
[ 477742-19-1 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 2776 - 2795

44
[ 39996-22-0 ]
1-(3,5-dimethoxy-phenoxy)-7,8-dimethoxy-5-methyl-9b-phenyl-5,9b-dihydro-1<i>H</i>-2a,5-diaza-benzo[<i>a</i>]cyclobuta[<i>c</i>]cycloheptene-2,4-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 2776 - 2795

45
[ 39996-22-0 ]
rac-(SR)-{(5SR)-7,8-dimethoxy-1-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl}-(3,5-dimethoxyphenoxy)acetic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 2776 - 2795

46
[ 39996-22-0 ]
6,7-Dimethoxy-2-(1-methyl-1H-imidazol-2-ylsulfanylmethyl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 5176 - 5182

47
[ 39996-22-0 ]
[ 137959-58-1 ]

Reference： [1]Tetrahedron Letters,1991,vol. 32,p. 5493 - 5496

48
[ 100-47-0 ]
[ 6315-89-5 ]
[ 39996-22-0 ]

Yield	Reaction Conditions	Operation in experiment
73%		Under an inert atmosphere at 0 C., add to a solution of 35 ml of boron tribromide (1M/CH2Cl2, 35.8 mmol), 5 g of 3,4-dimethoxyaniline (32.6 mmol) dissolved in 30 ml of dichloroethane, 6.7 ml of benzonitrile (65.2 mmol), and 4.79 g of AlCl3 (35.8 mmol).Stir at room temperature for 30 minutes.Evaporate the dichloromethane.Heat under reflux for 12 hours.Allow to cool.Add 35 ml of 1 M HCl at 0 C., stir at 75 C. for 1 hour.Add 150 ml of water and extract three times with 200 ml of CH2Cl2.Dry the organic fractions on Na2SO4.Purify by chromatography (AcOEt 1/hexane 2).One obtains 6.1 g of the abovenamed product as a yellow powder. Yield: 73%. 1H-NMR (CDCl3, 300 MHz): d 3.66 (s, 3H, -OCH3), 3.92 (s, 3H, -OCH3), 6.22 (s, 2H exchangeable+1H, 1H Ar+-NH2), 6.95 (s, 1H Ar), 7.46-7.51 (m, 3H Ar), 7.61-7.64 (m, 2H Ar).

Reference： [1]Patent: US2004/152888,2004,A1 .Location in patent: Page/Page column 22

49
[ 39996-22-0 ]
[ 477742-49-7 ]

Yield	Reaction Conditions	Operation in experiment
65%	With hydrogen bromide; In water; dimethyl sulfoxide; at 0 - 60℃; for 24h;	To a solution of 900 mg (3.5 mmol) of <strong>[39996-22-0](2-amino-4,5-dimethoxyphenyl)(phenyl)methanone</strong> (XXIaa) in 60 ml of DMSO, add dropwise at 0 C. 15 g of HBr 40% by weight in water.Heat at 60 C. for 24 hours.Add 400 ml of H2O and extract four times with 200 ml of AcOEt; dry on MgSO4, evaporate the AcOEt and purify by silica chromatography (AcOEt 1/hexane 4). Yield: 65%. 1H-NMR (CDCl3, 300 MHz): d 3.67 (s, 3H, OCH3), 3.97 (s, 3H, OCH3), 6.59 (s, 2H, NH2), 7.06 (s, 1H Ar), 7.47-7.65 (m, 5H Ar). Mass: (M+H)+=335.98+337.98.
65%	With hydrogen bromide; In water; dimethyl sulfoxide; at 60℃; for 24h;	(2-amino-3-bromo-4.5-dimethoxyphenyl)(phenyl)methanone, 27f; 15 g of 40% HBr by weight in water were added dropwise at 0 C. to a solution of 900 mg (3.5 mmoles) of 2-amino-4,5-dimethoxybenzophenone 2c in 60 ml of DMSO. The reaction was heated at 60 C. for 24 hours. 400 ml of water were added and the mixture was extracted with 4×200 ml of EtOAc and dried on MgSO4. The EtOAc was evaporated and the product was purified by chromatography on silica gel (EtOAc/hexane, 1:4). Yield: 65%. 1H NMR (CDCl3, 300 MHz): d 3.67 (s, 3H, OCH3), 3.97 (s, 3H, OCH3), 6.59 (s, 2H, NH2), 7.06 (s, 1H Ar), 7.47-7.65 (m, 5H Ar). Mass: (M +H)+=335.98+337.98.

Reference： [1]Patent: US2004/152888,2004,A1 .Location in patent: Page/Page column 22
[2]Patent: US2006/128695,2006,A1 .Location in patent: Page/Page column 25

50
[ 39996-22-0 ]
[ 477742-56-6 ]

Yield	Reaction Conditions	Operation in experiment
45%	With hydrogen bromide; In water; at 95℃; for 12h;	To 400 mg (1.55 mmol) of <strong>[39996-22-0](2-amino-4,5-dimethoxyphenyl)(phenyl)methanone</strong> (XXIaa), add dropwise 2.1 ml of HBr 40% by weight in water.Heat at 95 C. for 12 hours.At 0 C. add ammonia to PH=8.9.Add 100 ml H2O and extract three times with 100 ml of CH2Cl2.Dry on MgSO4, evaporate the CH2Cl2 and purify by silica chromatography (AcOEt 1/hexane 4 then 1/1). Yield: 45%. 1H-NMR (CDCl3, 200 MHz): d 3.92 (s, 3H, OCH3), 6.20 (s, 1H Ar), 7.00 (s, 1H Ar), 7.42-7.61 (m, 5H Ar).

Reference： [1]Patent: US2004/152888,2004,A1 .Location in patent: Page/Page column 23

52
[ 39996-22-0 ]
[ 1192352-01-4 ]

Reference： [1]Synthesis,2009,p. 2616 - 2626

53
[ 39996-22-0 ]
[ 1202391-19-2 ]

Reference： [1]Synthesis,2009,p. 3378 - 3382

54
[ 1072913-30-4 ]
[ 39996-22-0 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 2841 - 2843
[2]Chemical Communications,2010,vol. 46,p. 5244 - 5246

55
[ 39996-22-0 ]
[ 100-46-9 ]
[ 1229610-00-7 ]

Yield	Reaction Conditions	Operation in experiment
75%	With tert.-butylhydroperoxide; In water; acetonitrile; at 70 - 75℃; for 6.5h;	General procedure: To a magnetically stirred 2-amino benzo/acetophenone (1.0 mmol) in acetonitrile (10 mL), benzylamine (2.5 mmol), graphite oxide 10 wt % (with respect to 2-amino benzo/acetophenone), and TBHP (200 μL of 70 % aqueous solution) were added at 70-75 C until the reaction goes for completion as indicated by TLC. After completion of the reaction, the catalyst was separated by filtration and washed with water for reuse. The reaction mixture was concentrated to remove acetonitrile. After evaporation of the solvent under reduced pressure, the crude residue was extracted with ethylacetate and the combined organic layers were washed with brine solution, dried over anhydrous Na2SO4, evaporated to get crude product and purified by column chromatography by using hexane and ethylacetate (9:1) as eluent to give the titled compound 2-phenylquinazoline.

Reference： [1]Synlett,2011,p. 1089 - 1096
[2]Tetrahedron Letters,2012,vol. 53,p. 4613 - 4617
[3]Synthesis,2012,vol. 44,p. 2065 - 2069
[4]Chemical Communications,2010,vol. 46,p. 5244 - 5246
[5]Organic Letters,2010,vol. 12,p. 2841 - 2843

56
[ 63272-09-3 ]
[ 39996-22-0 ]
[ 1256456-14-0 ]

Reference： [1]Synthesis,2010,p. 2969 - 2978

57
[ 26961-27-3 ]
[ 873-55-2 ]
[ 39996-22-0 ]

Yield	Reaction Conditions	Operation in experiment
90%	With p-nitrobenzenesulfonic acid; palladium diacetate; In tetrahydrofuran; water; at 80℃; for 48h;Inert atmosphere; Schlenk technique;	General procedure: Under a N2 atmosphere, a Schlenk tube was charged with 2-aminobenzonitrile 1 (0.3 mmol),sodium arylsulfinate 2 (0.6 mmol), Pd(OAc)2 (10 mol %), bpy (20 mol %), p-NBSA (10 equiv), THF (2 mL), and H2O (1 mL) at room temperature. The reaction mixture was stirred vigorously at 80 C for 48 h. The mixture was poured into ethyl acetate, which was washed with saturated NaHCO3 (2 × 10 mL) and then brine (1 × 10 mL). After the aqueous layer was extracted with ethyl acetate, the combined organic layers were dried over anhydrous MgSO4 and evaporated under reduced pressure. The residue was purified by flash column chromatography (hexane/ethyl acetate) to afford the desired products 3.

Reference： [1]Molecules,2014,vol. 19,p. 6439 - 6449

58
[ 39996-22-0 ]
(3E)-4-(5,6-dimethoxy-3-phenyl-1H-indol-2-yl)but-3-en-2-one [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4150 - 4153

59
[ 39996-22-0 ]
4-(5,6-dimethoxy-3-phenyl-1H-indol-2-yl)but-3-en-2-one [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4150 - 4153

60
[ 39996-22-0 ]
[ 1072913-30-4 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4150 - 4153

61
[ 39996-22-0 ]
(2-azido-4,5-dimethoxyphenyl)(phenyl)methanol [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4150 - 4153

62
[ 39996-22-0 ]
2-[(2-azido-4,5-dimethoxyphenyl)(phenyl)methyl]-5-methylfuran [ No CAS ]

Reference： [1]Organic Letters,2014,vol. 16,p. 4150 - 4153

63
[ 26961-27-3 ]
[ 98-80-6 ]
[ 39996-22-0 ]

Reference： [1]Organic and Biomolecular Chemistry,2014,vol. 12,p. 8204 - 8211

64
[ 39996-22-0 ]
[ 67-68-5 ]
[ 58487-55-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 6561 - 6567

65
[ 26961-27-3 ]
[ 100-58-3 ]
[ 39996-22-0 ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 13927 - 13930
Angew. Chem.,2018,vol. 130,p. 14123 - 14126,4

66
[ 39996-22-0 ]
C₁₇H₁₉NO₂ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 13927 - 13930
Angew. Chem.,2018,vol. 130,p. 14123 - 14126,4

67
[ 39996-22-0 ]
(S)-5,6-dimethoxy-1-methyl-3-phenyl-3-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)indolin-2-one [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 13927 - 13930
Angew. Chem.,2018,vol. 130,p. 14123 - 14126,4

68
[ 39996-22-0 ]
(4,5-dimethoxy-2-(1-phenylvinyl)phenyl)(methyl)carbamic chloride [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 13927 - 13930
Angew. Chem.,2018,vol. 130,p. 14123 - 14126,4

69
[ 1779-49-3 ]
[ 39996-22-0 ]
C₁₆H₁₇NO₂ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 13927 - 13930
Angew. Chem.,2018,vol. 130,p. 14123 - 14126,4
[2]Organic Letters,2019,vol. 21,p. 8373 - 8377

70
[ 39996-22-0 ]
1-(4,5-dimethoxy-2-(1-phenylvinyl)phenyl)pyrrolidine-2,5-dione [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 8373 - 8377

71
[ 39996-22-0 ]
(9S,9aS)-9a-hydroxy-6,7-dimethoxy-9-phenyl-9-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)-1,2,9,9a-tetrahydro-3H-pyrrolo[1,2-a]indol-3-one [ No CAS ]
9a-hydroxy-6,7-dimethoxy-9-phenyl-9-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)-1,2,9,9a-tetrahydro-3H-pyrrolo[1,2-a]indol-3-one [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 8373 - 8377

72
[ 39996-22-0 ]
C₂₀H₂₁NO₅ [ No CAS ]

Reference： [1]Organic Letters,2019,vol. 21,p. 8373 - 8377

73
[ 39996-22-0 ]
[ 100-52-7 ]
[ 1229610-00-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2020,vol. 18,p. 7201 - 7212

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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

Ghs Hazard Statements

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