[ CAS No. 20491-92-3 ] {[proInfo.proName]}

Name: 20491-92-3|2,4,6-Trimethoxyphenol|95%
Brand: Ambeed
SKU: A341990
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3d Animation Molecule Structure of 20491-92-3

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Quality Control of [ 20491-92-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20491-92-3 ]

SDS Specification

Alternatived Products of [ 20491-92-3 ]

Product Details of [ 20491-92-3 ]

CAS No. :	20491-92-3	MDL No. :	MFCD00017159
Formula :	C₉H₁₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSJYYLNJWGKZMD-UHFFFAOYSA-N
M.W :	184.19	Pubchem ID :	88563
Synonyms :

Calculated chemistry of [ 20491-92-3 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.94
TPSA :	47.92 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	6.68 mg/ml ; 0.0363 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	15.4 mg/ml ; 0.0839 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.15 mg/ml ; 0.00622 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 20491-92-3 ]

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

Application In Synthesis of [ 20491-92-3 ]

* 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 [ 20491-92-3 ]

[ 20491-92-3 ] Synthesis Path-Downstream 1~88

1
[ 5333-45-9 ]
[ 20491-92-3 ]

Reference： [1]Journal of Organic Chemistry,1959,vol. 24,p. 2000,2002

2
[ 20491-92-3 ]
[ 52981-15-4 ]

Reference： [1]Journal of Organic Chemistry,1959,vol. 24,p. 2000,2002

3
[ 20491-92-3 ]
[ 79-04-9 ]
[ 7505-18-2 ]

Reference： [1]Journal of Organic Chemistry,1959,vol. 24,p. 2000,2002

4
[ 108-86-1 ]
[ 20491-92-3 ]
[ 108170-07-6 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

5
[ 104-92-7 ]
[ 20491-92-3 ]
[ 112221-40-6 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

6
[ 578-57-4 ]
[ 20491-92-3 ]
[ 112221-41-7 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

7
[ 830-79-5 ]
[ 20491-92-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1994,vol. 33,p. 1103 - 1104
[2]Journal of Organic Chemistry,1984,vol. 49,p. 4740 - 4741
[3]Chemistry Letters,1995,p. 127 - 128
[4]Chemistry - A European Journal,2007,vol. 13,p. 2805 - 2811
[5]Tetrahedron,1989,vol. 45,p. 3299 - 3306
[6]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411
[7]Bulletin de la Societe Chimique de France,1970,p. 3617 - 3624

8
[ 2859-78-1 ]
[ 20491-92-3 ]
[ 112221-42-8 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

9
[ 5333-45-9 ]
[ 621-23-8 ]
[ 20491-92-3 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1980,vol. 19,p. 405 - 406

10
[ 5333-45-9 ]
[ 20491-92-3 ]
[ 151-10-0 ]

Reference： [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1980,vol. 19,p. 405 - 406

11
[ 20491-92-3 ]
[ 5424-43-1 ]
[ 112221-43-9 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

12
[ 20491-92-3 ]
[ 55366-03-5 ]
[ 81574-60-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

13
[ 20491-92-3 ]
[ 81574-56-3 ]
[ 74628-38-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

14
[ 20491-92-3 ]
[ 530-55-2 ]

Reference： [1]Synthesis,2012,vol. 44,p. 1183 - 1189
[2]Synthetic Communications,1985,vol. 15,p. 515 - 520

15
[ 125288-25-7 ]
[ 20491-92-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1982,vol. 30,p. 2061 - 2067

16
[ 20491-92-3 ]
[ 27738-96-1 ]
[ 1026709-49-8 ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2394 - 2400

17
[ 30225-92-4 ]
[ 20491-92-3 ]

Reference： [1]Bulletin de la Societe Chimique de France,1970,p. 3617 - 3624

18
[ 30225-90-2 ]
[ 20491-92-3 ]

Reference： [1]Bulletin de la Societe Chimique de France,1970,p. 3617 - 3624

19
[ 67-56-1 ]
[ 60855-15-4 ]
[ 20491-92-3 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1976,p. 1435 - 1447

20
[ 64-67-5 ]
[ 20491-92-3 ]
[ 69832-53-7 ]

Reference： [1]Journal of Organic Chemistry,1979,vol. 44,p. 2307 - 2308

21
[ 20491-92-3 ]
[ 97-00-7 ]
[ 93734-20-4 ]

Reference： [1]Journal of Organic Chemistry,1962,vol. 27,p. 830 - 833

22
[ 51318-83-3 ]
[ 20491-92-3 ]
[ 51318-84-4 ]

Reference： [1]Archiv der Pharmazie,1975,vol. 308,p. 813 - 818

23
[ 1131-40-4 ]
[ 20491-92-3 ]
[ 58235-53-3 ]

Reference： [1]Archiv der Pharmazie,1975,vol. 308,p. 813 - 818

24
[ 1466-76-8 ]
[ 20491-92-3 ]
[ 22961-81-5 ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 1947 - 1960

25
[ 20491-92-3 ]
[ 73748-46-6 ]
2,4,6-trimethoxyphenyl [[2,6-bis(1-methylethyl)phenoxy]sulfonyl]carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1243 - 1252

26
[ 20491-92-3 ]
[ 92007-54-0 ]
2,6-bis(1-methylethyl)phenyl [(2,4,6-trimethoxyphenoxy)sulfonyl]carbamate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1243 - 1252

27
[ 115-18-4 ]
[ 20491-92-3 ]
3-(3-methyl-2-butenyl)-2,4,6-trimethoxyphenol [ No CAS ]

Reference： [1]Acta Chemica Scandinavica,1996,vol. 50,p. 558 - 560

28
[ 15233-65-5 ]
[ 77-78-1 ]
[ 642-71-7 ]
[ 20491-92-3 ]

Reference： [1]Acta Chemica Scandinavica,1996,vol. 50,p. 558 - 560

29
[ 621-23-8 ]
[ 20491-92-3 ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 9259 - 9263
[2]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

30
[ 20491-92-3 ]
[ 151898-60-1 ]
(2,6-diisopropylphenylsulfamoyl)-acetic acid 2,4,6-trimethoxyphenyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1998,vol. 8,p. 289 - 294

31
[ 20491-92-3 ]
[ 95262-07-0 ]
<i>N</i>-(2,6-diisopropyl-phenyl)-malonamic acid 2,4,6-trimethoxy-phenyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 713 - 718

32
[ 621-23-8 ]
[ 530-55-2 ]
[ 20491-92-3 ]

Reference： [1]Journal of Chemical Research, Miniprint,1999,p. 2001 - 2019

35
[ 2675-79-8 ]
[ 20491-92-3 ]
[ 58235-51-1 ]

Reference： [1]Chemistry - A European Journal,2007,vol. 13,p. 2805 - 2811

36
[ 20491-92-3 ]
[ 53254-99-2 ]

Reference： [1]Chemistry - A European Journal,2007,vol. 13,p. 2805 - 2811

37
[ 530-55-2 ]
[ 20491-92-3 ]

Reference： [1]Acta Chemica Scandinavica,1996,vol. 50,p. 558 - 560

38
[ 20491-92-3 ]
C₂₃H₃₇NO₇ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2394 - 2400

39
[ 20491-92-3 ]
C₂₃H₃₇NO₆S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2394 - 2400

40
[ 20491-92-3 ]
[ 15222-53-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

41
[ 20491-92-3 ]
[ 15222-54-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

42
[ 20491-92-3 ]
[ 74628-36-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

43
[ 20491-92-3 ]
[ 74628-37-8 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

44
[ 20491-92-3 ]
[ 81574-65-4 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

45
[ 20491-92-3 ]
[ 74628-35-6 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

46
[ 20491-92-3 ]
[ 81574-66-5 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

47
[ 20491-92-3 ]
[ 74628-40-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

48
[ 20491-92-3 ]
[ 81574-63-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

49
[ 20491-92-3 ]
[ 81574-64-3 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1982,p. 403 - 411

50
[ 20491-92-3 ]
[ 109641-84-1 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

51
[ 20491-92-3 ]
[ 112221-87-1 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

52
[ 20491-92-3 ]
[ 112221-86-0 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

53
[ 20491-92-3 ]
[ 112221-78-0 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

54
[ 20491-92-3 ]
[ 112221-79-1 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

55
[ 20491-92-3 ]
[ 112221-80-4 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

56
[ 20491-92-3 ]
[ 112221-81-5 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

57
[ 20491-92-3 ]
[ 112221-93-9 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

58
[ 20491-92-3 ]
[ 112221-92-8 ]

Reference： [1]Liebigs Annalen der Chemie,1988,p. 261 - 266

59
[ 83013-65-4 ]
[ 20491-92-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1982,vol. 30,p. 2061 - 2067

60
[ 832-58-6 ]
[ 20491-92-3 ]

Reference： [1]Bulletin de la Societe Chimique de France,1970,p. 3617 - 3624

61
[ 20491-92-3 ]
[ 22804-60-0 ]

Reference： [1]Tetrahedron,1969,vol. 25,p. 1947 - 1960

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 25 (2,6-Diisopropylphenylsulfamoyl)-acetic Acid 2,4,6-trimethoxyphenyl Ester This compound was prepared in the same manner as for the title compound of Example 1, except that 2,4,6-triisopropylphenol was replaced with 2,4,6-trimethoxyphenol, mp 167-170 C.

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 12 2,4,6-Trimethoxyphenol In a 500 mL flask were placed 5.0 g (25.5 mmol) of 2,4,6-trimethoxybenzaldehyde and 127 mL of methylene chloride (0.2M). This mixture was vigorously stirred with a magnetic stir bar. To the homogeneous solution was added 6.50 mL of 30% aqueous hydrogen peroxide (64.0 mmol., 2.5 equivalents) and 3.84 mL of formic acid (101.0 mmol., 4.0 equivalents). The flask was fitted with a reflux condenser and heated to reflux for 18 hours with stirring. After cooling, 82.4 mL of 1.5N sodium hydroxide (124 mmol., 4.85 equivalents) was added to the flask. The mixture was stirred for 15 minutes. The organic layer was separated and concentrated to a residue using a rotary evaporator. The residue was combined with the aqueous solution and 54.9 mL of methanol was added. The solution was stirred for 30 minutes. The methanol was removed using a rotary evaporator. The neutral materials were removed from the aqueous residue by extracting with two 100 mL portions of methylene chloride. The solution was adjusted to a pH of 1 to 2 with concentrated hydrochloric acid. The 2,4,6-trimethoxyphenol was extracted with three 100 mL portions of methylene chloride. The organic solution containing the neutrals as well as the one containing the product were separately dried over anhydrous magnesium sulfate and filtered into tared round-bottom flasks. The methylene chloride was removed using a rotary evaporator. A total of 0.547 g of neutrals was recovered. A total of 2.72 g of the crude 2,4,6-trimethoxyphenol and 2,4,6trimethoxybenzoic acid was obtained. The 2,4,6-trimethoxyphenol was purified utilizing bulb-to-bulb distillation. A mass of 0.0974 g of 2,4,6-trimethoxyphenol as brown liquid was obtained (0.529 mmol., 2.08% yield).

64
[ 75-44-5 ]
[ 20491-92-3 ]
C₁₀H₁₁ClO₅ [ No CAS ]