[ CAS No. 13985-15-4 ] {[proInfo.proName]}

Name: 13985-15-4|2,3,6,7-Tetramethoxy-9,10-dimethylanthracene|97%
Brand: Ambeed
SKU: A196493
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Quality Control of [ 13985-15-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13985-15-4 ]

SDS Specification

Alternatived Products of [ 13985-15-4 ]

Product Details of [ 13985-15-4 ]

CAS No. :	13985-15-4	MDL No. :	MFCD00183668
Formula :	C₂₀H₂₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRIORIWMGKOZPB-UHFFFAOYSA-N
M.W :	326.39	Pubchem ID :	14292608
Synonyms :

Calculated chemistry of [ 13985-15-4 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.35
TPSA :	36.92 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00203 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000906 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.01
Solubility :	0.0000319 mg/ml ; 0.0000000977 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Safety of [ 13985-15-4 ]

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 [ 13985-15-4 ]

* 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.

Downstream synthetic route of [ 13985-15-4 ]

[ 13985-15-4 ] Synthesis Path-Downstream 1~85

1
[ 13985-15-4 ]
[ 5629-55-0 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium dichromate; acetic acid; for 1h;Reflux;	The result of step 2A-1, 2,3,6,7-tetrakis (methoxy) -9,10-dimethyl anthracene(10.0 g), sodium dichromate (50 g),Acetic acid (500 ml) was refluxed for 60 minutes to obtain 2,3,6,7-tetrakis (methoxy) anthracene-9,10-dione (2)
	With sodium dichromate; acetic acid; for 1h;Reflux;	A solution of 2,3,6,7-tetrakis(methoxy)-9, 10-dim-ethylanthracene (10.0 g) obtained from the step 2A-1,sodium dichromate (50 g) and acetic acid (500 ml) wasrefluxed for 60 minutes to obtain 2,3,6,7-tetrakis(methoxy)anthracene-9, 10-dione (2).10336] 2,3,6,7-tetrakis(methoxy) anthracene-9, 1 0-dione:?H NMR (600 MHz, CDC13) oe 7.32 (s, 4H), 4.06 (t, 8H),1.76 (m, 8H), 1.57 (m, 8H), 1.43-1.26 (m, 72H), 0.88 (t,1 2H)

Reference： [1]Helvetica Chimica Acta,2006,vol. 89,p. 333 - 351
[2]Chemical Communications,2015,vol. 51,p. 10451 - 10454
[3]Chemische Berichte,1942,vol. 75,p. 692,701
[4]Chemische Berichte,1942,vol. 75,p. 692,701
[5]Chemische Berichte,1967,vol. 100,p. 1270 - 1280
[6]Journal of the American Chemical Society,2017,vol. 139,p. 7168 - 7171
[7]Patent: KR2018/43221,2018,A .Location in patent: Paragraph 0281; 0285; 0286
[8]Patent: US2019/31586,2019,A1 .Location in patent: Paragraph 0332; 0335; 0336

2
[ 91-16-7 ]
[ 75-07-0 ]
[ 13985-15-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid; acetic acid; In methanol; for 23h;	The cooled solution of veratrol (32 mL) and acetic acid (125 mL) was slowly added to a cooled solution of methanol (20 mL) and acetaldehyde (21 mL). The mixed solution was thoroughly stirred for 1 hour, then concentrated sulfuric acid (95%, 125 mL) was added over 2 hours and reacted with stirring for 20 hours. After the reaction was completed, the reaction mixture was poured into ice water to terminate the reaction. The reaction mixture was filtered, washed with water and subjected to column chromatography using chloroform as a developing solution to obtain 2,3,6,7-tetrakis (methoxy) -9, 10-Dimethylanthracene (1) was isolated.
		The cooled solution of veratrol (32 ml) and acetic acid (125 ml) was slowly added to a cooled solution of methanol (20 ml) and acetaldehyde (21 ml). The mixed solution was thoroughly stirred for 1 hour, then concentrated sulthric acid (95%, 125 ml) was added over 2 hours and reacted with stirring for 20 hours. Afier the reaction was completed, the reaction mixture was poured into ice water to terminate the reaction. The reaction mixture was filtered, washed with water and subjected to colunm chromatography using chloroform as a developing solution to obtain isolated 2,3,6,7-tetrakis(methoxy)-9, 1 0-dimethylanthracene (1)

Reference： [1]Helvetica Chimica Acta,2006,vol. 89,p. 333 - 351
[2]Chemical Communications,2018,vol. 54,p. 8649 - 8652
[3]Inorganic Chemistry,2015,vol. 54,p. 6084 - 6086
[4]Journal of Materials Chemistry A,2015,vol. 3,p. 21545 - 21552
[5]Chemistry - A European Journal,2019,vol. 25,p. 13479 - 13483
[6]Tetrahedron Letters,2009,vol. 50,p. 6687 - 6690
[7]Organic Letters,2009,vol. 11,p. 2253 - 2256
[8]Chemische Berichte,1942,vol. 75,p. 692,701
[9]Chemische Berichte,1942,vol. 75,p. 692,701
[10]Journal of Organic Chemistry,1989,vol. 54,p. 1018 - 1032
[11]Macromolecules,2010,vol. 43,p. 5287 - 5294
[12]RSC Advances,2014,vol. 4,p. 32148 - 32160
[13]Chemical Communications,2015,vol. 51,p. 10451 - 10454
[14]Patent: KR2018/43221,2018,A .Location in patent: Paragraph 0281; 0282-0284
[15]Patent: US2019/31586,2019,A1 .Location in patent: Paragraph 0332; 0334

3
[ 13985-15-4 ]
[ 13979-56-1 ]

Yield	Reaction Conditions	Operation in experiment
66%	With boron tribromide; In dichloromethane;	FIG. 17 shows schematically the methods by which the substituted precursor compounds were prepared. The tested products are labelled CMR 1 (R1-R4=-OCH3); CMR 4 (R1-R4=-CO2CH3); and CMR 6 (R1-R4?N-substituted cyclic imido).

Reference： [1]Journal of Organic Chemistry,1989,vol. 54,p. 1018 - 1032
[2]Chemistry - A European Journal,2019,vol. 25,p. 13479 - 13483
[3]Patent: US2015/147275,2015,A1 .Location in patent: Paragraph 0303
[4]Chemische Berichte,1967,vol. 100,p. 1270 - 1280

4
[ 13985-15-4 ]
C₂₀H₂₃O₄⁽¹⁺⁾ [ No CAS ]

Reference： [1]Acta Chemica Scandinavica,1991,vol. 45,p. 1093 - 1095

5
[ 13985-15-4 ]
[ 13985-15-4 ]

Reference： [1]Acta Chemica Scandinavica,1991,vol. 45,p. 983 - 985

6
[ 13985-15-4 ]
[ 108-24-7 ]
[ 13979-55-0 ]

Reference： [1]Chemische Berichte,1967,vol. 100,p. 1270 - 1280

7
[ 5385-63-7 ]
[ 123-63-7 ]
[ 13985-15-4 ]

Reference： [1]Chemische Berichte,1967,vol. 100,p. 1270 - 1280

8
[ 13671-28-8 ]
[ 77-48-5 ]
[ 13985-15-4 ]
1-(2,6)pyridina-5-(9,10)-2,3,6,7-tetramethoxyanthracena-3,7-dithiacyclooctaphane [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1996,vol. 133,p. 199 - 204

10
[ 13985-15-4 ]
[ 7697-37-2 ]
[ 5629-55-0 ]

Reference： [1]Chemische Berichte,1942,vol. 75,p. 692,701

11
[ 13985-15-4 ]
[ 64-19-7 ]
aqueous CrO₃-solution [ No CAS ]
[ 5629-55-0 ]

Reference： [1]Chemische Berichte,1942,vol. 75,p. 692,701

13
[ 13985-15-4 ]
[ 4661-46-5 ]
[ 876460-50-3 ]

Reference： [1]Organic Letters,2006,vol. 8,p. 211 - 214

14
[ 13985-15-4 ]
[ 89847-72-3 ]
[ 865539-65-7 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 13158 - 13159
[2]Organic Letters,2009,vol. 11,p. 2253 - 2256

15
[ 13985-15-4 ]
[ 885675-59-2 ]

Reference： [1]Helvetica Chimica Acta,2006,vol. 89,p. 333 - 351
[2]Inorganic Chemistry,2015,vol. 54,p. 6084 - 6086
[3]Journal of Materials Chemistry A,2015,vol. 3,p. 21545 - 21552
[4]Journal of the American Chemical Society,2017,vol. 139,p. 7168 - 7171

16
[ 13985-15-4 ]
5-(10-bromo-2,3,6,7-tetramethoxyanthracen-9-yl)pyrimidin-2-amine [ No CAS ]