[ CAS No. 1157-39-7 ] {[proInfo.proName]}

Name: 1157-39-7|4',7-Dimethoxyisoflavone|97%
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SKU: A299621
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Quality Control of [ 1157-39-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1157-39-7 ]

SDS Specification

Alternatived Products of [ 1157-39-7 ]

Product Details of [ 1157-39-7 ]

CAS No. :	1157-39-7	MDL No. :	MFCD00075889
Formula :	C₁₇H₁₄O₄	Boiling Point :	-
Linear Structure Formula :	(CH₃)₂C₁₅H₈O₄	InChI Key :	LPNBCGIVZXHHHO-UHFFFAOYSA-N
M.W :	282.29	Pubchem ID :	136419
Synonyms :	Dimethoxydaidzein

Calculated chemistry of [ 1157-39-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.9
TPSA :	48.67 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0338 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0436 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000118 mg/ml ; 0.000000417 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Safety of [ 1157-39-7 ]

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

Application In Synthesis of [ 1157-39-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1157-39-7 ]

[ 1157-39-7 ] Synthesis Path-Downstream 1~108

1
[ 1157-39-7 ]
[ 925-90-6 ]
2,4-diethyl-7-methoxy-3-(4-methoxy-phenyl)-chroman-4-ol [ No CAS ]

Reference： [1]Journal of the Chemical Society,1954,p. 4448
[2]Journal of the Chemical Society,1954,p. 4448

2
[ 1157-39-7 ]
[ 39604-64-3 ]

Reference： [1]Journal of the Chemical Society,1951,p. 3447

3
[ 1157-39-7 ]
[ 486-66-8 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 4408 - 4410
[2]Chemistry - A European Journal,2019,vol. 25,p. 6907 - 6910
[3]Journal of Chemical Research,2008,p. 683 - 685
[4]Journal of the Chemical Society,1933,p. 274

4
[ 1157-39-7 ]
[ 4308-53-6 ]

Reference： [1]Journal of the Chemical Society,1953,p. 871,875

5
[ 1157-39-7 ]
[ 486-63-5 ]

Reference： [1]Proceedings - Indian Academy of Sciences, Section A, 33 <1951, 257, 260,
[2]Proceedings - Indian Academy of Sciences, Section A, 33 <1951, 257, 260,
[3]Journal Of Scientific and Industrial Research,1955,vol. 14 B,p. 73

6
[ 1157-39-7 ]
[ 4366-35-2 ]

Yield	Reaction Conditions	Operation in experiment
37%	With 20% palladium hydroxide-activated charcoal; hydrogen; at 20℃;	General procedure: To a solution of flavonoid (4 mmol) in dry tetrahydrofuran (15 mL) or N,N-dimethylformamide (15 mL) was added 100 mg of 20% Pd(OH)2/C in a hydrogen atmosphere at room temperature. Theresulted mixture was stirred for 4-8 h, and the catalyst was removed by filtration. Concentration under reduced pressure furnished a residue, which was purified over a silica gel column eluting with EtOAc-petroleum ether.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 63,p. 685 - 695
[2]Chemische Berichte,1939,vol. 72,p. 629,632

7
[ 1157-39-7 ]
[ 15236-11-0 ]

Yield	Reaction Conditions	Operation in experiment
100%		7-Methoxy-3-(4-methoxy-phenyl)-chromen-4-one (13.0 g, 46.0 mmol) was dissolved in dry THF (400 mL) and cooled to -78 C. DIBAL-H (1.5 M, 79 mL, 0.18 mol) was added dropwise over 20 min, and the reaction was stirred at -78 C. for 1 h. The reaction mixture was quenched with Rochelle's solution (150 mL) and stirred at 22 C. for 24 h. The reaction mixture was extracted with CH2Cl2 (200 mL×2). The organic layer was washed with H2O (500 mL×3), dried over Na2SO4, and condensed in vacuo to afford the title compound as a yellow semi solid in quantitative yield. MS (m/Z)=285 (MH+)

Reference： [1]Patent: US2006/40917,2006,A1 .Location in patent: Page/Page column 6
[2]Organic Letters,2017,vol. 19,p. 2981 - 2984
[3]Synthesis,1981,p. 574 - 576
[4]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1991,vol. 30,p. 290 - 291
[5]Journal of Biological Chemistry,1939,vol. 127,p. 649,652

8
[ 15236-11-0 ]
[ 1157-39-7 ]

Reference： [1]Nippon Kagaku Zasshi,1958,vol. 79,p. 1537,1539
Chem.Abstr.,1960,p. 5635

9
7-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylic acid [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society,1933,p. 274

10
2-hydroxy-7-methoxy-3-(4-methoxy-phenyl)-chroman-4-one [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal Of Scientific and Industrial Research,1953,vol. 12 B,p. 287,291
[2]Journal Of Scientific and Industrial Research,1953,vol. 12 B,p. 287,291

11
[ 39604-64-3 ]
[ 109-94-4 ]
[ 1157-39-7 ]

Reference： [1]Journal of Biological Chemistry,1939,vol. 127,p. 649,652

12
[ 25369-54-4 ]
[ 1157-39-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1978,p. 107 - 117

13
[ 186581-53-3 ]
[ 485-72-3 ]
[ 1157-39-7 ]

Reference： [1]Phytochemistry,1991,vol. 30,p. 2597 - 2606

14
[ 2198-19-8 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088
[2]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2575 - 2581

15
[ 1157-39-7 ]
[ 57-67-0 ]
[ 132184-52-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1990,vol. 27,p. 1727 - 1728

16
[ 1157-39-7 ]
[ 113-00-8 ]
[ 87538-73-6 ]

Reference： [1]Chemistry of Heterocyclic Compounds,1985,vol. 21,p. 1273 - 1279
Khimiya Geterotsiklicheskikh Soedinenii,1985,vol. 21,p. 1542 - 1550

17
[ 1157-39-7 ]
[ 39923-40-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 1227 - 1236

18
[ 1157-39-7 ]
[ 113434-79-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

19
[ 1157-39-7 ]
[ 77200-42-1 ]

Reference： [1]Chemistry of Natural Compounds,2007,vol. 43,p. 402 - 407
[2]Acta Chimica Academiae Scientiarum Hungaricae,1980,vol. 104,p. 389 - 396
[3]RSC Advances,2015,vol. 5,p. 4788 - 4794

20
[ 25826-69-1 ]
[ 1157-39-7 ]
[ 20979-50-4 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 7355 - 7356

21
[ 130322-26-8 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 2651 - 2660

22
[ 153618-04-3 ]
[ 1157-39-7 ]
4',7-dimethoxy3-phenylsulfonylisoflavone [ No CAS ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 7967 - 7976

23
[ 153488-96-1 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1729 - 1736

24
[ 1157-39-7 ]
(1aS,7aR)-4-Methoxy-7a-(4-methoxy-phenyl)-1a,7a-dihydro-1,2-dioxa-cyclopropa[b]naphthalen-7-one [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 13105 - 13114

25
[ 1157-39-7 ]
[ 4842-56-2 ]
1-(2-Hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-en-1-ol [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1999,p. 2601 - 2604

26
1-(2'-Difluoroboryloxy-4'-methoxyphenyl)-3-dimethylamino-2-(4''-methoxyphenyl)prop-2-enone [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,2000,vol. 4,p. 567 - 570

28
[ 186581-53-3 ]
7.4'-dioxy-isoflavone [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Chemische Berichte,1933,vol. 66,p. 687

29
[ 74-88-4 ]
7.4'-dioxy-isoflavone [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1931,vol. 489,p. 118,127, 140

30
formononetin [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Monatshefte fur Chemie,1933,vol. 63,p. 201,209

31
[ 39604-64-3 ]
[ 109-94-4 ]
sodium [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of Biological Chemistry,1939,vol. 127,p. 649,652

32
[ 39604-64-3 ]
[ 68-12-2 ]
[ 1157-39-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 1132 - 1135
[2]Synthetic Communications,2000,vol. 30,p. 469 - 484

33
benzoic acid 2-[3,3-dimethoxy-2-(4-methoxy-phenyl)-propionyl]-5-methoxy-phenyl ester [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Synthesis,2002,p. 2490 - 2496

34
[ 486-66-8 ]
[ 74-88-4 ]
[ 1157-39-7 ]

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate; In acetone; for 8h;Reflux;	Typical procedure for the preparation of <strong>[486-66-8]Daidzein</strong> derivatives: A mixture of the corresponding isoflavone (1.34 mmol) and dry potassium carbonate (11.2 mmol) were taken in 100ml round bottom flask and dry acetone (50ml) was added. The reaction mixture was refluxed on water bath for 8 hours. Reaction mixture was filtered and filtrate was concentrated to remove acetone. Reaction was extracted with ethyl acetate (60ml) and washed with (50 x 3ml) of distilled water. Dried over sodium sulphate and concentrated to remove ethyl acetate. Chromatography was done on silica gel or neutral alumina using ethyl acetate, hexane or chloroform, hexane as solvent system to yield pure compounds.
35.2%		To a solution of 1.28 g of daidzin (5.0 mmol) in 40 ml of DMSO was added 3.84 g of NaOH pellets. The mixture was stirred at RT for 6 min and 3 ml of iodomethane (48.2 mmol) was added dropwise. The mixture was stirred at RT for another 6 min and poured into ice water. Product in the water was extracted with chloroform and dried. Residue was fractionated on a Sephadex LH-20 column (chloroform-methanol, 7: 3). Fractions that contained pure product were pooled, concentrated, and recrystallized from acetone to give 450 mg of analog 31 (crystalline needles), a yield of 35.2 (w/w): mp 162-163 C. 1H NMR (DMSO-d6) 8 3.79 (-OCH3), 3.90 (-OCH3), 6.99 (d, 2H, J= 8.36 Hz, 3', 5'-H), 7.07 (dd, IH, J= 8.88, 2.51 Hz, 6-H), 7.14 (d, 1H, J= 1.82 Hz, 8-H), 7.52 (d, 2H, J= 8. 67 Hz, 2', 6'-H), 8.02 (d, 1H, J= 8. 88 Hz, 5-H), 8.40 (s, 1H, 2-H). Anal. (Cl7Hl404) for C, H. Cacld : 72.33, 4.99 ; found :. 72.47, 4.95.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 677 - 681
[2]Chemical Communications,2015,vol. 51,p. 881 - 884
[3]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 4069 - 4081
[4]Patent: WO2004/2470,2004,A1 .Location in patent: Page/Page column 35
[5]Chemical and Pharmaceutical Bulletin,2006,vol. 54,p. 719 - 721

35
[ 25826-69-1 ]
[ 1157-39-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2575 - 2581

36
[ 486-66-8 ]
[ 77-78-1 ]
[ 1157-39-7 ]

Reference： [1]Journal of Chemical Crystallography,2005,vol. 35,p. 923 - 929

37
[ 1157-39-7 ]
[ 593-85-1 ]
[ 87538-73-6 ]

Reference： [1]Chemistry of Natural Compounds,2006,vol. 42,p. 673 - 676

38
[ 1157-39-7 ]
[ 3473-63-0 ]
5-methoxy-2-[5-(4-methoxyphenyl)pyrimidin-4-yl]phenol [ No CAS ]

Reference： [1]Chemistry of Natural Compounds,2006,vol. 42,p. 673 - 676

39
[ 485-72-3 ]
methyl halide [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Chemistry of Natural Compounds,2007,vol. 43,p. 402 - 407

40
[ 1157-39-7 ]
3-(2-hydroxy-4-methoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrazole [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2007,vol. 90,p. 2096 - 2108
[2]ChemMedChem,2013,vol. 8,p. 633 - 643

41
[ 552-41-0 ]
[ 1157-39-7 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,2005,vol. 44,p. 2575 - 2581
[2]Tetrahedron,1990,vol. 46,p. 2651 - 2660
[3]Journal of Chemical Sciences,2018,vol. 130

42
Benzoic acid 5-methoxy-2-[(E)-3-(4-methoxy-phenyl)-acryloyl]-phenyl ester [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Synthesis,2002,p. 2490 - 2496

43
[ 104-01-8 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,2000,vol. 4,p. 567 - 570
[2]Synthetic Communications,2000,vol. 30,p. 469 - 484

44
[ 150-19-6 ]
hydrogen chloride [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,2000,vol. 4,p. 567 - 570
[2]Synthetic Communications,2000,vol. 30,p. 469 - 484

45
[ 39604-64-3 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,2000,vol. 4,p. 567 - 570
[2]Journal Of Scientific and Industrial Research,1953,vol. 12 B,p. 287,291

46
C₁₆H₁₅BF₂O₄ [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,2000,vol. 4,p. 567 - 570

47
[ 18649-43-9 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1729 - 1736

48
[ 42327-52-6 ]
C₆H₅MgX [ No CAS ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1729 - 1736

49
[ 153488-87-0 ]
[ 1157-39-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 1729 - 1736

50
[ 80930-46-7 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 7967 - 7976

51
[ 42327-52-6 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 7967 - 7976

52
[ 153617-97-1 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 7967 - 7976

53
[ 1157-39-7 ]
[ 113435-00-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

54
[ 1157-39-7 ]
[ 113434-84-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

55
[ 1157-39-7 ]
[ 113434-83-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

56
[ 1157-39-7 ]
[ 113434-86-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

57
[ 1157-39-7 ]
[ 113434-85-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

58
[ 1157-39-7 ]
[ 113434-92-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

59
[ 1157-39-7 ]
(2S,3R)-3-Hydroxy-7-methoxy-2-(3-methoxy-phenoxy)-3-(4-methoxy-phenyl)-chroman-4-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

60
[ 1157-39-7 ]
(2S,3R)-2-Hydroxy-7-methoxy-3-(3-methoxy-phenoxy)-3-(4-methoxy-phenyl)-chroman-4-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

61
[ 1157-39-7 ]
(2R,3S)-2-Hydroxy-3-(2-hydroxy-4-methoxy-phenyl)-7-methoxy-3-(4-methoxy-phenyl)-chroman-4-one [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088
[2]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

62
[ 1157-39-7 ]
[ 113434-98-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

63
[ 1157-39-7 ]
[ 113434-99-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

64
[ 1157-39-7 ]
[ 113434-97-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088
[2]Journal of the Chemical Society. Perkin transactions I,1987,p. 1081 - 1088

65
[ 1157-39-7 ]
4-acetoxy-7-methoxy-3-(4'-methoxyphenyl)coumarin [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 1227 - 1236

66
[ 2198-19-8 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron Letters,1990,vol. 31,p. 7355 - 7356

67
[ 58544-83-5 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 2651 - 2660

68
[ 35095-65-9 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron,1990,vol. 46,p. 2651 - 2660

69
[ 485-72-3 ]
[ 77-78-1 ]
[ 1157-39-7 ]

Yield	Reaction Conditions	Operation in experiment
96%	With potassium carbonate; In N,N-dimethyl-formamide; acetone; at 70℃; for 4h;	Formononetin (25.2 g, 93.9 mmol) was dissolved in a mixture of anhydrous DMF (125 mL) and acetone (125 mL). Anhydrous potassium carbonate (13.0 g, 93.9 mmol) and dimethyl sulfate (8.90 mL, 93.9 mmol) were added sequentially and the mixture heated to 70 C. for 4 h. After cooling the reaction mixture was poured onto water (1 L). The resultant yellow precipitate was collected by filtration and dried in vacuo to afford the title compound (25.5 g, 96%). MS (m/Z)=283 (MH+)

Reference： [1]Patent: US2006/40917,2006,A1 .Location in patent: Page/Page column 6

70
[ 39604-64-3 ]
[ 122-51-0 ]
[ 1157-39-7 ]

Reference： [1]Journal of Chemical Research,2008,p. 683 - 685

71
[ 486-66-8 ]
[ 74-88-4 ]
[ 485-72-3 ]
[ 1157-39-7 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2008,vol. 56,p. 10376 - 10383

72
[ 934-32-7 ]
[ 1157-39-7 ]
[ 1179998-12-9 ]

Reference： [1]Journal of Combinatorial Chemistry,2010,vol. 12,p. 225 - 230

73
[ 1157-39-7 ]
[ 53666-79-8 ]
[ 1233690-19-1 ]

Reference： [1]Journal of Combinatorial Chemistry,2010,vol. 12,p. 600 - 603

74
[ 5720-07-0 ]
[ 73220-42-5 ]
[ 1157-39-7 ]

Reference： [1]Tetrahedron Letters,2010,vol. 51,p. 4408 - 4410
[2]Organic Letters,2017,vol. 19,p. 2981 - 2984
[3]ChemMedChem,2013,vol. 8,p. 633 - 643

75
[ 1157-39-7 ]
[ 61-82-5 ]
[ 1232561-83-9 ]

Reference： [1]Synlett,2010,p. 1825 - 1828

76
[ 1157-39-7 ]
[ 1003-35-6 ]
[ 1232562-04-7 ]

Reference： [1]Synlett,2010,p. 1825 - 1828

77
[ 7200-25-1 ]
[ 1157-39-7 ]
2-amino-5-[4-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)pyrimidin-2-ylamino]pentanoic acid [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,2010,vol. 47,p. 1209 - 1214

78
[ 2114-02-5 ]
[ 1157-39-7 ]
[ 1233943-86-6 ]

Reference： [1]Helvetica Chimica Acta,2010,vol. 93,p. 1641 - 1649

79
[ 1820-80-0 ]
[ 1157-39-7 ]
[ 1225387-37-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,2011,vol. 48,p. 279 - 285

80
[ 1157-39-7 ]
2-amino-7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one [ No CAS ]

Reference： [1]Journal of Chemical Crystallography,2010,vol. 40,p. 841 - 845

81
[ 1157-39-7 ]
[ 1450-93-7 ]
[ 1357294-43-9 ]

Reference： [1]Synthetic Communications,2011,vol. 41,p. 3590 - 3599

82
[ 1157-39-7 ]
[ 50-01-1 ]
[ 87538-73-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,2011,vol. 48,p. 1073 - 1078

83
[ 1157-39-7 ]
[ 17356-08-0 ]
[ 1169703-72-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,2011,vol. 48,p. 1073 - 1078

84
[ 16617-46-2 ]
[ 1157-39-7 ]
3-cyano-6-(4-methoxyphenyl)-7-(2-hydroxyl-4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine [ No CAS ]

Reference： [1]Synthetic Communications,2012,vol. 42,p. 933 - 941

85
[ 1157-39-7 ]
[ 360-97-4 ]
[ 1380484-10-5 ]

Reference： [1]Chinese Journal of Chemistry,2012,vol. 30,p. 997 - 1000

86
2-cyanothioacetamide [ No CAS ]
[ 1157-39-7 ]
[ 1427272-59-0 ]

Reference： [1]Organic and Biomolecular Chemistry,2013,vol. 11,p. 2034 - 2038

87
[ 1157-39-7 ]
[ 4842-56-2 ]

Yield	Reaction Conditions	Operation in experiment
62%	With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃;	General procedure: A solution of flavonoid (5 mmol) in dry tetrahydrofuran (20 mL) was dropped into a stirred solution of lithium aluminium hydride (10 mmol) in dry tetrahydrofuran (20 mL) at room temperature. Concentration under reduced pressure furnished a residue,which was decomposed with wet EtOAc followed by dropwise addition of water on an ice-water bath. The mixture was extracted with EtOAc. After removal of the solvent, the resulting residue was purified over a silica gel column eluting with EtOAc-petroleum ether.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 63,p. 685 - 695

88
[ 1157-39-7 ]
[ 4281-32-7 ]

Yield	Reaction Conditions	Operation in experiment
40%	With palladium 10% on activated carbon; hydrogen; at 20℃;	General procedure: To a solution of flavonoid (4 mmol) in dry tetrahydrofuran (15 mL) or N,N-dimethylformamide (15 mL) was added 20-400 mgof 10% Pd/C in a hydrogen atmosphere at room temperature. The resulted mixture was stirred for 3-6 h, and the catalyst was removed by filtration. Concentration under reduced pressure furnished a residue, which was purified over a silica gel column eluting with EtOAc-petroleum ether.

Reference： [1]European Journal of Medicinal Chemistry,2013,vol. 63,p. 685 - 695

89
[ 1157-39-7 ]
[ 1428876-22-5 ]

Reference： [1]Green Chemistry,2013,vol. 15,p. 1048 - 1054

90
[ 673-22-3 ]
[ 2632-13-5 ]
[ 1157-39-7 ]

Yield	Reaction Conditions	Operation in experiment
70%		General procedure: To prepare catalyst, 0.21 g of thiamine hydrochloride (0.6 mmol) was dissolved in 0.64 mL of water and added 2.4 mLof 95% ethanol (water : 95% ethanol = ~1:4). The solution was cooled in an ice bath, then added 0.40 mL of 3 M NaOH(1.2 mmol) dropwise with stirring in a manner such that thetemperature remained below 20 C. Intense yellow coloured solution changed to pale yellow solution of thiamine (thiazolium ion)/N-heterocyclic carbene (Scheme 1).47 In a 25-mL round bottom flask, a mixture of phenacylbromide 1 (2.5 mmol, 0.5 g in case of 1a) and thiamine (0.6 mmol, 25 mol %) in ethanol (4 mL) was stirred at room temperature for 15 min. Then, salicylaldehyde 2 (2.5 mmol, 0.26 mL in case of 2a) was added slowly and the mixture was stirred at room temperature until the reaction was completed (as monitored by TLC) (Table 3) . The reaction mixture was then poured into 20 mL of distilled water and extracted with ethyl acetate (3 × 10 mL). The organic layer was dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure. The resulting product isoflavone 3 was further purified either by recrystallizationor by column chromatography (Ethyl acetate:Hexane, 1:4v/v). All compounds were characterized by their mp and 1HNMR, 13CNMR and mass spectral data.

Reference： [1]Bulletin of the Korean Chemical Society,2013,vol. 34,p. 1070 - 1076

91
[ 1157-39-7 ]
[ 107-91-5 ]
[ 1456626-71-3 ]

Reference： [1]Chinese Journal of Chemistry,2013,vol. 31,p. 1027 - 1032

92
[ 31230-17-8 ]
[ 1157-39-7 ]
[ 1606136-72-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,2014,vol. 51,p. 24 - 29

93
[ 941-55-9 ]
[ 1157-39-7 ]
N-(7-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-5-yl)-4-methylbenzenesulfonamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 9262 - 9271

94
[ 1157-39-7 ]
4-methoxy-7a-(4-methoxyphenyl)-1a,7a-dihydrobenzopyrano[2,3-b]azirin-7-one [ No CAS ]

Reference： [1]RSC Advances,2015,vol. 5,p. 4788 - 4794

95
[ 206051-18-5 ]
[ 1157-39-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 1132 - 1135

96
[ 67804-60-8 ]
[ 1157-39-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 1132 - 1135

97
[ 91-52-1 ]
[ 1157-39-7 ]

Reference： [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 1132 - 1135

98
[ 1157-39-7 ]
[ 4281-32-7 ]

Reference： [1]Organic Letters,2017,vol. 19,p. 2981 - 2984

99
[ 1157-39-7 ]
C₁₇H₁₆O₄ [ No CAS ]

Reference： [1]Organic Letters,2017,vol. 19,p. 2981 - 2984

100
[ 1157-39-7 ]
[ 4281-32-7 ]

Reference： [1]Organic Letters,2017,vol. 19,p. 2981 - 2984

101
C₁₁H₇F₃O₆S [ No CAS ]
[ 33397-21-6 ]
[ 1157-39-7 ]

Yield	Reaction Conditions	Operation in experiment
82%	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 90℃; for 4h;Schlenk technique; Inert atmosphere;	General procedure: Representative cross-coupling procedure for Tables 1 and 2:A hot-oven dried Schlenk tube was charged with 1a(0.164 g, 0.412 mmol), tri(p-anisyl)Bi (0.066 g,0.125 mmol), Pd(PPh3)4 (0.012 g, 0.011 mmol), K3PO4(0.053 g, 0.25 mmol), andDMF(3mL) underN2 atmosphere.The reactionmixturewas stirred in an oil bath at 90 C for 4 h.At the end of the reaction time, the contentswere brought to rt,quenched withwater (10 mL) and extracted with ethyl acetate.The organic extractwas treated with brine, dried usingMgSO4and was concentrated under reduced pressure. The crudeproduct was subjected to silica gel column chromatographyusing 10% EtOAc/petroleum ether as eluent to obtain product2.1 as white solid (0.109 g, 81%). For the yield calculation,0.375 mmol of the product was considered as 100% yield.

Reference： [1]Journal of Chemical Sciences,2018,vol. 130

102
[ 73220-33-4 ]
[ 1157-39-7 ]

Reference： [1]Journal of Chemical Sciences,2018,vol. 130

103
[ 5751-52-0 ]
[ 1157-39-7 ]

Reference： [1]Journal of Chemical Sciences,2018,vol. 130

104
[ 128428-13-7 ]
[ 1157-39-7 ]

Reference： [1]Journal of Chemical Sciences,2018,vol. 130

105
[ 73220-33-4 ]
[ 5720-07-0 ]
[ 1157-39-7 ]

Reference： [1]Chemistry - A European Journal,2019,vol. 25,p. 6907 - 6910

106
[ 1157-39-7 ]
C₃₃H₃₄O₅Si [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 3662 - 3676

107
[ 1157-39-7 ]
C₃₃H₃₄O₅Si [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 3662 - 3676

108
[ 1157-39-7 ]
C₃₃H₃₄O₅Si [ No CAS ]
2-(hydroxydiphenylmethyl)-7-methoxy-3-(4-methoxyphenyl)chroman-4-one [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2019,vol. 2019,p. 3662 - 3676

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Code	Phrase
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P321
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P337	If eye irritation persists:
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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:
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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.
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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.
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Disposal
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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,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}

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. 1157-39-7 ] {[proInfo.proName]}

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[ 1157-39-7 ] Synthesis Path-Downstream 1~108

Related Functional Groups of [ 1157-39-7 ]

Aryls

Ethers

Ketones

Related Parent Nucleus of [ 1157-39-7 ]

Other Aromatic Heterocycles

Precautionary Statements-General

Prevention

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[ 1157-39-7 ]

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[ 1157-39-7 ]