Alternatived Products of [ 41827-15-0 ]
Product Details of [ 41827-15-0 ]
CAS No. : 41827-15-0
MDL No. : MFCD00026769
Formula :
C12 H18 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W : 210.27 g/mol
Pubchem ID : -
Synonyms :
Calculated chemistry of 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
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 ]
1
[ 41827-15-0 ]
[ 952018-22-3 ]
Yield Reaction Conditions Operation in experiment
With diethyl ether; bromine
2
[ 41827-15-0 ]
[ 55403-58-2 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation in experiment
With potassium carbonate; acetone
4
[ 613-03-6 ]
[ 75-03-6 ]
[ 41827-15-0 ]
Yield Reaction Conditions Operation in experiment
With aqueous alcoholic alkali
5
[ 26188-90-9 ]
[ 75-03-6 ]
[ 41827-15-0 ]
Yield Reaction Conditions Operation in experiment
With potassium hydroxide; ethanol
6
[ 65383-59-7 ]
[ 75-03-6 ]
[ 41827-15-0 ]
Yield Reaction Conditions Operation in experiment
With potassium hydroxide; ethanol
7
[ 41827-15-0 ]
[ 33513-42-7 ]
[ 67827-54-7 ]
Yield Reaction Conditions Operation in experiment
With trichlorophosphate
8
[ 927-80-0 ]
[ 41827-15-0 ]
Yield Reaction Conditions Operation in experiment
In cyclohexane at 81℃; for 1h;
9
[ 41827-15-0 ]
[ 4755-77-5 ]
[ 85259-35-4 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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;
Reference:
[1]Tsuda, Tetsuo; Kunisada, Kazuhiro; Nagahama, Norio; Morikawa, Shonei; Saegusa, Takeo
[Synthetic Communications, 1989, vol. 19, # 9-10, p. 1575 - 1582]
[2]Tsuda, Tetsuo; Kunisada, Kazuhiro; Nagahama, Norio; Morikawa, Shonei; Saegusa, Takeo
[Synthetic Communications, 1989, vol. 19, # 9-10, p. 1575 - 1582]
12
[ 108-31-6 ]
[ 41827-15-0 ]
[ 55119-66-9 ]
Yield Reaction Conditions Operation in experiment
With aluminium trichloride
13
[ 108-55-4 ]
[ 41827-15-0 ]
[ 63213-33-2 ]
Yield Reaction Conditions Operation in experiment
With aluminium trichloride In tetrachloromethane
14
[ 3878-55-5 ]
[ 41827-15-0 ]
[ 41826-92-0 ]
Yield Reaction Conditions Operation in experiment
(i) polyphosphoric acid, (ii) aq. AcOH; Multistep reaction;
15
[ 41827-15-0 ]
[ 64-19-7 ]
[ 63213-29-6 ]
Yield Reaction Conditions Operation in experiment
With PPA
16
[ 41827-15-0 ]
[ 802294-64-0 ]
[ 63213-30-9 ]
Yield Reaction Conditions Operation in experiment
With PPA
17
[ 41827-15-0 ]
[ 625-36-5 ]
[ 63213-43-4 ]
Yield Reaction Conditions Operation in experiment
With tin(IV) chloride In benzene
18
[ 41827-15-0 ]
[ 4100-80-5 ]
[ 63213-32-1 ]
Yield Reaction Conditions Operation in experiment
With aluminium trichloride In tetrachloromethane
19
[ 41827-15-0 ]
[ 107-92-6 ]
[ 63213-31-0 ]
Yield Reaction Conditions Operation in experiment
With PPA
20
[ 41827-15-0 ]
[ 93-61-8 ]
[ 67827-54-7 ]
Yield Reaction Conditions Operation in experiment
With trichlorophosphate
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation in experiment
With ethanol
24
[ 60-29-7 ]
[ 41827-15-0 ]
[ 7726-95-6 ]
[ 952018-22-3 ]
25
[ 41827-15-0 ]
[ 7697-37-2 ]
[ 64-19-7 ]
[ 55403-58-2 ]
26
[ 41827-15-0 ]
[ 85259-37-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 69.4 percent / AlCl3 / CH2 Cl2 / 1 h / Ambient temperature
2: NaBH4 / methanol / 0.5 h / Ambient temperature
27
[ 41827-15-0 ]
[ 85258-98-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 69.4 percent / AlCl3 / CH2 Cl2 / 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 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: diethyl ether; bromine
2: glacial acetic acid; bromine
29
[ 41827-15-0 ]
[ 63213-27-4 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: (i) polyphosphoric acid, (ii) aq. AcOH
2: dicyclohexylcarbodiimide / CH2 Cl2 / Ambient temperature
30
[ 41827-15-0 ]
[ 63213-45-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: (i) polyphosphoric acid, (ii) aq. AcOH
2: KI, HCO2 H