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[ CAS No. 13321-74-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13321-74-9
Chemical Structure| 13321-74-9
Chemical Structure| 13321-74-9
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Product Details of [ 13321-74-9 ]

CAS No. :13321-74-9 MDL No. :MFCD00666999
Formula : C9H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YDRBZEYUYXQONG-UHFFFAOYSA-N
M.W : 231.09 Pubchem ID :643375
Synonyms :

Calculated chemistry of [ 13321-74-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.09
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.52
Solubility : 0.0697 mg/ml ; 0.000302 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.13 mg/ml ; 0.000563 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0292 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 13321-74-9 ]

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

Application In Synthesis of [ 13321-74-9 ]

* 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 [ 13321-74-9 ]

[ 13321-74-9 ] Synthesis Path-Downstream   1~85

  • 1
  • [ 150-19-6 ]
  • [ 13321-74-9 ]
  • (2,5-dimethoxy-4-methyl-phenyl)-(3-methoxy-phenyl)-ether [ No CAS ]
  • 2
  • [ 13321-74-9 ]
  • [ 35458-39-0 ]
  • 4
  • [ 67289-05-8 ]
  • [ 74-88-4 ]
  • [ 13321-74-9 ]
  • 5
  • [ 186581-53-3 ]
  • [ 14963-96-3 ]
  • [ 13321-74-9 ]
  • [ 68409-21-2 ]
  • [ 68409-20-1 ]
  • 6
  • [ 14963-96-3 ]
  • [ 13321-74-9 ]
  • [ 68409-19-8 ]
  • 7
  • [ 4670-17-1 ]
  • [ 13321-74-9 ]
  • [ 35894-57-6 ]
  • 8
  • [ 4670-17-1 ]
  • [ 13321-74-9 ]
  • [ 53498-27-4 ]
  • 10
  • [ 13321-74-9 ]
  • [ 81060-27-7 ]
  • [ 50457-06-2 ]
  • [ 51837-73-1 ]
  • 11
  • [ 13321-74-9 ]
  • [ 27613-27-0 ]
  • [ 52541-72-7 ]
  • 12
  • [ 13321-74-9 ]
  • [ 71887-28-0 ]
  • [ 71887-29-1 ]
  • 13
  • [ 13321-74-9 ]
  • [ 111210-22-1 ]
  • [ 72003-92-0 ]
  • [ 111210-31-2 ]
  • 14
  • [ 13321-74-9 ]
  • [ 33857-76-0 ]
  • [ 122502-64-1 ]
  • 15
  • [ 13321-74-9 ]
  • [ 120966-83-8 ]
  • [ 122502-82-3 ]
  • 16
  • [ 24599-58-4 ]
  • [ 13321-74-9 ]
YieldReaction ConditionsOperation in experiment
With bromine; sodium acetate; acetic acid; for 1.41667h;Inert atmosphere; 2-Bromo-5-methylcyclohexa-2,5-diene-1,4-dione (23). To a solution of toluquinol (1) (2.5 g, 20.14mmol,1.0 equiv.) in acetone (15 mL) was added K2CO3 (14 g, 100.70 mmol, 5.0 equiv.) and Me2SO4 (5.7 mL,60.41 mmol, 3.0 equiv.) and the reaction mixture was stirred for 3 h. After this time, the reactionmixture was diluted with water and the aqueous phase was extracted with Et2O. The organic phasewas washed with brine, dried over MgSO4, filtered, and the solvent removed under reduced pressureto obtain the corresponding dimethoxy derivative (~20 mmol), which was used in the next stepswithout purification. To a solution of the dimethoxy derivative obtained above (~20 mmol) and NaOAc(3.3 g, 40.28 mmol, 2.0 equiv.) in AcOH (20 mL) was added bromine (1.2 mL, 2.15 mmol, 1.1 equiv.)over 25 min and, after the addition, the reaction mixture was stirred for 1 h. Then, the reaction mixturewas quenched by a slow addition of a saturated aqueous NaHCO3 solution at 0 C. The aqueousphase was then extracted with EtOAc and the organic phase washed with brine, dried over MgSO4,ltered, and the solvent removed under reduced pressure to obtain the corresponding bromo derivative(~20 mmol), which was used in the next step without purication. The bromo derivative obtainedabove (~20 mmol) was dissolved in CH3CN (35 mL). Then, CAN (28 g, 50.34mmol, 2.5 equiv.) and H2O(20 mL) were added and the reaction mixture was stirred for 1 h at 25 C. After this time, the reactionmixture was diluted with water and the aqueous phase was extracted with Et2O twice. The combinedorganic phases were washed with brine, dried over MgSO4, filtered, and the solvent removed underreduced pressure. The residue was purified by flash column chromatography (silica gel, 1% EtOAc inhexanes) to obtain compound 23 (1.5 g, 37% over 3 steps) as an orange solid [13]: Rf = 0.45 (silica gel,20% EtOAc in hexanes); 1H NMR (400 MHz, CDCl3) delta 7.29 (s, 1 H), 7.26 (s, 2 H), 2.08 (d, J = 1.6 Hz,3 H); 13C NMR (100 MHz, CDCl3) delta 185.1, 179.5, 146.5, 138.1, 137.5, 132.6, 15.7.
  • 19
  • [ 13321-74-9 ]
  • [ 112439-97-1 ]
  • 2,3-Bis-(2,5-dimethoxy-4-methyl-phenyl)-bicyclo[2.2.2]oct-2-ene [ No CAS ]
  • 20
  • [ 13321-74-9 ]
  • [ 82-86-0 ]
  • 2-(2,5-Dimethoxy-4-methyl-phenyl)-2-hydroxy-2H-acenaphthylen-1-one [ No CAS ]
  • (1R,2R)-1,2-Bis-(2,5-dimethoxy-4-methyl-phenyl)-acenaphthene-1,2-diol [ No CAS ]
  • 21
  • [ 13321-74-9 ]
  • [ 1517-82-4 ]
  • (S)S-1,4-dimethoxy-2-methyl-5-p-tolylsulfinylbenzene [ No CAS ]
  • 22
  • [ 865-50-9 ]
  • [ 13321-74-9 ]
  • [ 203579-44-6 ]
  • 23
  • [ 13321-74-9 ]
  • [ 180578-98-7 ]
  • 24
  • [ 13321-74-9 ]
  • [ 13070-25-2 ]
YieldReaction ConditionsOperation in experiment
1.5 g With ammonium cerium (IV) nitrate; In water; acetonitrile; at 25℃; for 1h;Inert atmosphere; 2-Bromo-5-methylcyclohexa-2,5-diene-1,4-dione (23). To a solution of toluquinol (1) (2.5 g, 20.14mmol,1.0 equiv.) in acetone (15 mL) was added K2CO3 (14 g, 100.70 mmol, 5.0 equiv.) and Me2SO4 (5.7 mL,60.41 mmol, 3.0 equiv.) and the reaction mixture was stirred for 3 h. After this time, the reactionmixture was diluted with water and the aqueous phase was extracted with Et2O. The organic phasewas washed with brine, dried over MgSO4, filtered, and the solvent removed under reduced pressureto obtain the corresponding dimethoxy derivative (~20 mmol), which was used in the next stepswithout purification. To a solution of the dimethoxy derivative obtained above (~20 mmol) and NaOAc(3.3 g, 40.28 mmol, 2.0 equiv.) in AcOH (20 mL) was added bromine (1.2 mL, 2.15 mmol, 1.1 equiv.)over 25 min and, after the addition, the reaction mixture was stirred for 1 h. Then, the reaction mixturewas quenched by a slow addition of a saturated aqueous NaHCO3 solution at 0 C. The aqueousphase was then extracted with EtOAc and the organic phase washed with brine, dried over MgSO4,ltered, and the solvent removed under reduced pressure to obtain the corresponding bromo derivative(~20 mmol), which was used in the next step without purication. The bromo derivative obtainedabove (~20 mmol) was dissolved in CH3CN (35 mL). Then, CAN (28 g, 50.34mmol, 2.5 equiv.) and H2O(20 mL) were added and the reaction mixture was stirred for 1 h at 25 C. After this time, the reactionmixture was diluted with water and the aqueous phase was extracted with Et2O twice. The combinedorganic phases were washed with brine, dried over MgSO4, filtered, and the solvent removed underreduced pressure. The residue was purified by flash column chromatography (silica gel, 1% EtOAc inhexanes) to obtain compound 23 (1.5 g, 37% over 3 steps) as an orange solid [13]: Rf = 0.45 (silica gel,20% EtOAc in hexanes); 1H NMR (400 MHz, CDCl3) delta 7.29 (s, 1 H), 7.26 (s, 2 H), 2.08 (d, J = 1.6 Hz,3 H); 13C NMR (100 MHz, CDCl3) delta 185.1, 179.5, 146.5, 138.1, 137.5, 132.6, 15.7.
  • 26
  • diazotized 2,5-dimethoxy-<i>p</i>-toluidine [ No CAS ]
  • [ 13321-74-9 ]
  • 27
  • [ 615-59-8 ]
  • [ 13321-74-9 ]
  • 4,2',4''-trimethyl-2,5,2'',5''-tetramethoxy-1,1':4',1''-terphenyl [ No CAS ]
  • 28
  • [ 106-37-6 ]
  • [ 13321-74-9 ]
  • 4,4''-dimethyl-2,5,2'',5''-tetramethoxy-1,1':4',1''-terphenyl [ No CAS ]
  • 29
  • [ 1646-54-4 ]
  • [ 13321-74-9 ]
  • 4,2',3',5',6',4''-tetramethyl-2,5,2'',5''-tetramethoxy-1,1':4',1''-terphenyl [ No CAS ]
  • 30
  • [ 92-86-4 ]
  • [ 13321-74-9 ]
  • 4,4'''-dimethyl-2,5,2''',5'''-tetramethoxy-1,1':4',1'':4'',1'''-quaterphenyl [ No CAS ]
  • 31
  • [ 18869-30-2 ]
  • [ 13321-74-9 ]
  • trans-4,4'-bis(2,5-dimethoxy-4-methylphenyl)stilbene [ No CAS ]
  • 32
  • [ 2050-47-7 ]
  • [ 13321-74-9 ]
  • bis(2',5'-dimethoxy-4'-methylbiphenyl-4-yl) ether [ No CAS ]
  • 33
  • [ 1074-24-4 ]
  • [ 13321-74-9 ]
  • 4,2',5',4''-tetramethyl-2,5,2'',5''-tetramethoxy-1,1':4',1''-terphenyl [ No CAS ]
  • 34
  • [ 17788-94-2 ]
  • [ 13321-74-9 ]
  • 4,4''''-dimethyl-2,5,2'''',5''''-tetramethoxy-1,1':4',1'',4'',1''':4''',1''''-quinquiphenyl [ No CAS ]
  • 35
  • [ 2789-89-1 ]
  • [ 13321-74-9 ]
  • 1,2-bis(2',5'-dimethoxy-4'-methylbiphenyl-4-yl)acetylene [ No CAS ]
  • 37
  • [ 13321-74-9 ]
  • [ 28320-32-3 ]
  • 2,7-bis(4,4''-dimethyl-2,5,2'',5''-tetramethoxybenzene)-9,9'-dimethylfluorene [ No CAS ]
  • 38
  • [ 13321-74-9 ]
  • [ 16088-62-3 ]
  • [ 609771-66-6 ]
  • 39
  • [ 4434-77-9 ]
  • [ 13321-74-9 ]
  • [ 78920-00-0 ]
  • 40
  • [ 13321-74-9 ]
  • 1,5-dimethyl-4-hexenylzinc iodide [ No CAS ]
  • [ 78920-00-0 ]
  • 41
  • [ 13321-74-9 ]
  • [ 214079-74-0 ]
  • [ 796865-79-7 ]
  • 42
  • [ 13321-74-9 ]
  • [ 1206-55-9 ]
  • (2,5-dimethoxy-4-methyl-phenyl)-(3,6-dimethoxy-2-nitro-phenyl)-methanol [ No CAS ]
  • 43
  • [ 24163-93-7 ]
  • [ 13321-74-9 ]
  • [ 916843-99-7 ]
  • 44
  • [ 121-43-7 ]
  • [ 13321-74-9 ]
  • (2,5-dimethoxy-4-methylphenyl)boronic acid [ No CAS ]
  • 46
  • [ 13321-74-9 ]
  • [ 57402-26-3 ]
  • 47
  • [ 13321-74-9 ]
  • 5-methyl-2-[(2'E,6'E)-3',7',11'-trimethyl-2',6',10'-dodecatrienyl]-1,4-benzenediol [ No CAS ]
  • 49
  • [ 13321-74-9 ]
  • [ 885552-40-9 ]
  • 50
  • [ 13321-74-9 ]
  • [ 885552-48-7 ]
  • 51
  • [ 13321-74-9 ]
  • norhipposudoric acid [ No CAS ]
  • 52
  • [ 13321-74-9 ]
  • [ 885553-21-9 ]
  • 53
  • [ 13321-74-9 ]
  • [ 885552-90-9 ]
  • 54
  • [ 13321-74-9 ]
  • [ 885553-29-7 ]
  • 55
  • [ 13321-74-9 ]
  • [ 885552-98-7 ]
  • 56
  • [ 13321-74-9 ]
  • [ 885553-13-9 ]
  • 57
  • [ 13321-74-9 ]
  • (1,4,5,8-tetrahydroxy-9<i>H</i>-fluoren-3-yl)-acetic acid [ No CAS ]
  • 58
  • [ 13321-74-9 ]
  • hipposudoric acid [ No CAS ]
  • 59
  • [ 13321-74-9 ]
  • 3-carboxymethyl-1,4,5,8-tetrahydroxy-9<i>H</i>-fluorene-9-carboxylic acid [ No CAS ]
  • 60
  • [ 13321-74-9 ]
  • [ 885553-06-0 ]
  • 63
  • [ 13321-74-9 ]
  • (Z)-6-(2,5-dimethoxy-4-methylphenyl)-2-methyl-2-heptenal [ No CAS ]
  • 65
  • [ 13321-74-9 ]
  • 2-((E)-6-Hydroxy-1,5-dimethyl-hex-4-enyl)-5-methyl-[1,4]benzoquinone [ No CAS ]
  • 67
  • [ 13321-74-9 ]
  • [ 43061-14-9 ]
  • 69
  • [ 13321-74-9 ]
  • 1-((S)-2-Bromo-propyl)-2,5-dimethoxy-4-methyl-benzene [ No CAS ]
  • 70
  • [ 13321-74-9 ]
  • [ 609771-65-5 ]
  • 71
  • [ 13321-74-9 ]
  • [ 609771-68-8 ]
  • 72
  • [ 13321-74-9 ]
  • (2R)-1-(2,5-dimethoxy-4-methylphenyl)-2-propyl azide [ No CAS ]
  • 73
  • [ 13321-74-9 ]
  • [ 609771-64-4 ]
  • 74
  • [ 13321-74-9 ]
  • [ 609771-67-7 ]
  • 75
  • [ 13321-74-9 ]
  • 4,4'-bis(2,5-dimethoxy-4-methylphenyl)bibenzyl [ No CAS ]
  • 76
  • [ 13321-74-9 ]
  • [ 223433-01-0 ]
  • 77
  • [ 13321-74-9 ]
  • [ 223433-03-2 ]
  • 78
  • [ 13321-74-9 ]
  • 1,6-bis(2,5-dimethoxy-4-methylphenyl)hexa-2,4-diyne-1,6-dione [ No CAS ]
  • 79
  • [ 13321-74-9 ]
  • [ 203579-68-4 ]
  • 80
  • [ 13321-74-9 ]
  • N,N'-dicyano-2-methyl-5-trideuteriomethyl-1,4-benzoquinone diimine [ No CAS ]
  • 81
  • [ 13321-74-9 ]
  • [ 189766-16-3 ]
  • 82
  • [ 13321-74-9 ]
  • 2,3-bis(2,5-dimethoxy-4-methylphenyl)bicyclo[2.2.2]octane [ No CAS ]
  • 83
  • [ 13321-74-9 ]
  • 2,2-Bis-(2,5-dimethoxy-4-methyl-phenyl)-2H-acenaphthylen-1-one [ No CAS ]
  • 84
  • [ 13321-74-9 ]
  • 2,2-Bis-(2,5-dimethoxy-4-methyl-phenyl)-acenaphthen-1-ol [ No CAS ]
  • 85
  • [ 13321-74-9 ]
  • [ 54698-20-3 ]
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