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[ CAS No. 41827-15-0 ] {[proInfo.proName]}

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Chemical Structure| 41827-15-0
Chemical Structure| 41827-15-0
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Product Details of [ 41827-15-0 ]

CAS No. :41827-15-0 MDL No. :MFCD00026769
Formula : C12H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MTXHYYFYFLXUEN-UHFFFAOYSA-N
M.W :210.27 Pubchem ID :179526
Synonyms :

Calculated chemistry of [ 41827-15-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.34
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 3.18
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.189 mg/ml ; 0.000897 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0777 mg/ml ; 0.000369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.021 mg/ml ; 0.0000998 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 41827-15-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41827-15-0 ]

* 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 [ 41827-15-0 ]

[ 41827-15-0 ] Synthesis Path-Downstream   1~39

  • 1
  • [ 41827-15-0 ]
  • [ 952018-22-3 ]
YieldReaction ConditionsOperation in experiment
With diethyl ether; bromine
  • 2
  • [ 41827-15-0 ]
  • [ 55403-58-2 ]
YieldReaction ConditionsOperation in experiment
With nitric acid
Multi-step reaction with 2 steps 1: diethyl ether; bromine 2: nitric acid
  • 3
  • [ 533-73-3 ]
  • [ 75-03-6 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; acetone
  • 4
  • [ 613-03-6 ]
  • [ 75-03-6 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With aqueous alcoholic alkali
  • 5
  • [ 26188-90-9 ]
  • [ 75-03-6 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; ethanol
  • 6
  • [ 65383-59-7 ]
  • [ 75-03-6 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; ethanol
  • 7
  • [ 41827-15-0 ]
  • [ 33513-42-7 ]
  • [ 67827-54-7 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate
  • 8
  • [ 927-80-0 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
In cyclohexane at 81℃; for 1h;
  • 9
  • [ 41827-15-0 ]
  • [ 4755-77-5 ]
  • [ 85259-35-4 ]
YieldReaction ConditionsOperation in experiment
69.4% With aluminium trichloride In dichloromethane for 1h; Ambient temperature;
  • 10
  • [ 124-38-9 ]
  • [ 927-80-0 ]
  • [ 2437-88-9 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
1: 40 % Chromat. 2: 14 % Chromat. With bis(1,5-cyclooctadiene)nickel (0); tricyclohexylphosphine In tetrahydrofuran at 80℃; for 20h;
  • 11
  • [ 124-38-9 ]
  • [ 927-80-0 ]
  • [ 2437-88-9 ]
  • [ 41827-15-0 ]
  • [ 125812-07-9 ]
YieldReaction ConditionsOperation in experiment
1: 3 % Chromat. 2: 33% With bis(1,5-cyclooctadiene)nickel (0); triethylphosphine In tetrahydrofuran at 80℃; for 20h;
1: 18 % Chromat. 2: 26 % Chromat. 3: 9 % Chromat. With bis(1,5-cyclooctadiene)nickel (0); triethylphosphine In tetrahydrofuran at 80℃; for 20h; other reagent;
  • 12
  • [ 108-31-6 ]
  • [ 41827-15-0 ]
  • [ 55119-66-9 ]
YieldReaction ConditionsOperation in experiment
With aluminium trichloride
  • 13
  • [ 108-55-4 ]
  • [ 41827-15-0 ]
  • [ 63213-33-2 ]
YieldReaction ConditionsOperation in experiment
With aluminium trichloride In tetrachloromethane
  • 14
  • [ 3878-55-5 ]
  • [ 41827-15-0 ]
  • [ 41826-92-0 ]
YieldReaction ConditionsOperation in experiment
(i) polyphosphoric acid, (ii) aq. AcOH; Multistep reaction;
  • 15
  • [ 41827-15-0 ]
  • [ 64-19-7 ]
  • [ 63213-29-6 ]
YieldReaction ConditionsOperation in experiment
With PPA
  • 16
  • [ 41827-15-0 ]
  • [ 802294-64-0 ]
  • [ 63213-30-9 ]
YieldReaction ConditionsOperation in experiment
With PPA
  • 17
  • [ 41827-15-0 ]
  • [ 625-36-5 ]
  • [ 63213-43-4 ]
YieldReaction ConditionsOperation in experiment
With tin(IV) chloride In benzene
  • 18
  • [ 41827-15-0 ]
  • [ 4100-80-5 ]
  • [ 63213-32-1 ]
YieldReaction ConditionsOperation in experiment
With aluminium trichloride In tetrachloromethane
  • 19
  • [ 41827-15-0 ]
  • [ 107-92-6 ]
  • [ 63213-31-0 ]
YieldReaction ConditionsOperation in experiment
With PPA
  • 20
  • [ 41827-15-0 ]
  • [ 93-61-8 ]
  • [ 67827-54-7 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate
YieldReaction ConditionsOperation in experiment
bei der trocknen Destillation;
  • 22
  • 2,4,5-triethoxy-benzoic acid [ No CAS ]
  • [ 41827-15-0 ]
  • 23
  • [ 74-96-4 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With ethanol
  • 25
  • [ 41827-15-0 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 55403-58-2 ]
  • 26
  • [ 41827-15-0 ]
  • [ 85259-37-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 69.4 percent / AlCl3 / CH2Cl2 / 1 h / Ambient temperature 2: NaBH4 / methanol / 0.5 h / Ambient temperature
  • 27
  • [ 41827-15-0 ]
  • [ 85258-98-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 69.4 percent / AlCl3 / CH2Cl2 / 1 h / Ambient temperature 2: NaBH4 / methanol / 0.5 h / Ambient temperature 3: 90.6 percent / conc. HCl, 2N HCl / 2-methoxy-ethanol / 1) 60 deg C, 3 h; 2) reflux, 6 h
  • 28
  • [ 41827-15-0 ]
  • 1,2,4-triethoxy-3,5,6-tribromo-benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diethyl ether; bromine 2: glacial acetic acid; bromine
  • 29
  • [ 41827-15-0 ]
  • [ 63213-27-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: dicyclohexylcarbodiimide / CH2Cl2 / Ambient temperature
  • 30
  • [ 41827-15-0 ]
  • [ 63213-45-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: KI, HCO2H
  • 31
  • [ 41827-15-0 ]
  • [ 41827-43-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SnCl4 / benzene 2: dimethylsulfoxide / Ambient temperature
  • 32
  • [ 41827-15-0 ]
  • [ 63213-26-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: H2SO4
  • 33
  • [ 41827-15-0 ]
  • [ 63213-35-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) polyphosphoric acid, (ii) aq. AcOH 2: N2H4, KOH
  • 34
  • [ 41827-15-0 ]
  • [ 63213-34-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: polyphosphoric acid 2: NaH / benzene 3: aq. H2SO4 / Ambient temperature
  • 35
  • [ 41827-15-0 ]
  • [ 63213-44-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: polyphosphoric acid 2: NaH / benzene
  • 36
  • [ 41827-15-0 ]
  • [ 17231-76-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: POCl3 2: NH4OAc / acetic acid
  • 37
  • [ 41827-15-0 ]
  • 2,4,5-Triethoxyamphetamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: POCl3 2: NH4OAc / acetic acid 3: (reduction)
  • 38
  • [ 927-80-0 ]
  • [ 2437-88-9 ]
  • [ 41827-15-0 ]
YieldReaction ConditionsOperation in experiment
With di[(2,4-bis-tert-butyl-1-methoxy-3-neopentylcyclopentadienyl)dichlororuthenium(III)] In dichloromethane at 60℃; for 8h; regioselective reaction;
  • 39
  • [ 108-30-5 ]
  • [ 41827-15-0 ]
  • [ 41826-92-0 ]
YieldReaction ConditionsOperation in experiment
66% With Aluminum Chloride In dichloromethane for 3h; Reflux; 1-5 Weigh 11.0 g of the 1,2,4-triethoxybenzene obtained above in a dry reaction kettle, add 10.0 g of succinic anhydride, add 20 mL of solvent anhydrous dichloromethane, and add 6.67 g of anhydrous under stirring and refluxing Aluminum trichloride was used as a catalyst, and then stirred and refluxed for 3 hours. The reactants were placed in ice water, stirred, and allowed to stand, and the organic layer was separated to obtain a khaki-yellow tripibuton crude product, and 30% sodium carbonate was added to the crude product. The solution reached pH=7.0, heated and boiled for 30min, filtered, washed with hot water, added an appropriate amount of activated carbon to the hot water, filtered, cooled to 60°C, adjusted pH=2.03.0 with hydrochloric acid, cooled with ice water, filtered, washed with water, and dried to obtain koji The finished product of trepibuton was 10.76 g, and the yield was 66%.Example 2:
Same Skeleton Products
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