Alternatived Products of [ 1792-41-2 ]
Product Details of [ 1792-41-2 ]
CAS No. : 1792-41-2
MDL No. : MFCD00125906
Formula :
C9 H10 N2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W : 146.19 g/mol
Pubchem ID : -
Synonyms :
Calculated chemistry of of [ 1792-41-2 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.22
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
46.03
TPSA :
28.68 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) :
-5.59 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.49
Log Po/w (XLOGP3) :
2.25
Log Po/w (WLOGP) :
2.18
Log Po/w (MLOGP) :
1.63
Log Po/w (SILICOS-IT) :
2.95
Consensus Log Po/w :
2.1
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.77
Solubility :
0.249 mg/ml ; 0.0017 mol/l
Class :
Soluble
Log S (Ali) :
-2.49
Solubility :
0.475 mg/ml ; 0.00325 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.66
Solubility :
0.0318 mg/ml ; 0.000217 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.32
Application In Synthesis of [ 1792-41-2 ]
* 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 [ 1792-41-2 ]
1
[ 60-35-5 ]
[ 636-24-8 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
at 180℃; im Rohr;
2
[ 155221-39-9 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
beim Erhitzen;
3
[ 24780-84-5 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
beim Erhitzen;
4
[ 2818-63-5 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
beim Erhitzen zum Sieden;
5
[ 1034250-03-7 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
beim Erhitzen zum Sieden;
6
[ 612-45-3 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; tin
With iron; acetic acid
With palladium on activated charcoal; ethanol at 30℃; Hydrogenation;
Multi-step reaction with 2 steps
1: palladium; ethanol / Hydrogenation
2: Erhitzen auf Temperaturen oberhalb des Schmelzpunktes
Multi-step reaction with 2 steps
1: iron; acetic acid
2: 200 - 210 °C
Multi-step reaction with 2 steps
1: ammonium sulfide
2: 150 °C
Multi-step reaction with 2 steps
1: water; alcohol; acetic acid / gibt Eisenspaene in der Loesung
2: beim Destillieren
Reference:
[1]Niementowski
[Chemische Berichte, 1892, vol. 25, p. 864]
Hobrecker
[Chemische Berichte, 1872, vol. 5, p. 920]
[2]Boessneck
[Chemische Berichte, 1886, vol. 19, p. 1757]
[3]Marks; Schultz
[Journal of the American Chemical Society, 1951, vol. 73, p. 1368]
[4]Green; Day
[Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170]
[5]Maron; Salzberg
[Chemische Berichte, 1911, vol. 44, p. 3004]
[6]Bankiewicz
[Chemische Berichte, 1889, vol. 22, p. 1399]
[7]Boessneck
[Chemische Berichte, 1886, vol. 19, p. 1757]
7
[ 53476-34-9 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
bei der Destillation;
at 150℃;
at 200 - 210℃;
With 4-methylisopropylbenzene
With hydrogenchloride
Erhitzen auf Temperaturen oberhalb des Schmelzpunktes;
beim Destillieren;
at 200 - 210℃;
Reference:
[1]Boessneck
[Chemische Berichte, 1886, vol. 19, p. 1757]
[2]Bankiewicz
[Chemische Berichte, 1889, vol. 22, p. 1399]
[3]Maron; Salzberg
[Chemische Berichte, 1911, vol. 44, p. 3004]
[4]Green; Day
[Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170]
[5]Green; Day
[Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170]
[6]Green; Day
[Journal of the American Chemical Society, 1942, vol. 64, p. 1167,1170]
[7]Boessneck
[Chemische Berichte, 1886, vol. 19, p. 1757]
[8]Maron; Salzberg
[Chemische Berichte, 1911, vol. 44, p. 3004]
8
[ 43154-38-7 ]
[ 1792-41-2 ]
Reference:
[1]Journal of the American Chemical Society,1942,vol. 64,p. 1167,1170
[2]Journal of the American Chemical Society,1942,vol. 64,p. 1167,1170
[3]Journal of the American Chemical Society,1942,vol. 64,p. 1167,1170
9
[ 85-44-9 ]
[ 1792-41-2 ]
[ 63786-63-0 ]
Yield Reaction Conditions Operation in experiment
at 200℃;
10
[ 1792-41-2 ]
[ 100-52-7 ]
[ 189056-67-5 ]
Yield Reaction Conditions Operation in experiment
at 200℃;
at 200℃;
11
[ 1792-41-2 ]
[ 100-44-7 ]
[ 53811-91-9 ]
Yield Reaction Conditions Operation in experiment
With ethanol; sodium ethanolate
12
[ 1792-41-2 ]
[ 75-03-6 ]
[ 1034250-03-7 ]
1,3-diethyl-2,5-dimethyl-benzimidazolium; periodide
[ No CAS ]
Yield Reaction Conditions Operation in experiment
at 150℃; im Rohr;
13
[ 1792-41-2 ]
[ 75-03-6 ]
1,3-diethyl-2,5-dimethyl-benzimidazolium; periodide
[ No CAS ]
Yield Reaction Conditions Operation in experiment
at 200 - 230℃; im Rohr;
14
[ 1792-41-2 ]
[ 75-87-6 ]
2,2,2-trichloro-1-(2,5-dimethyl-benzimidazol-1-yl)-ethanol
[ No CAS ]
Yield Reaction Conditions Operation in experiment
at 100℃; im Rohr;
15
[ 1792-41-2 ]
[ 105-39-5 ]
(2,5-dimethyl-benzimidazol-1-yl)-acetic acid ethyl ester
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With sodium ethanolate
16
[ 1792-41-2 ]
[ 67-64-1 ]
2-(2,5-dimethyl-benzimidazol-1-yl)-propane-2-sulfonic acid
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With sulfur dioxide
17
[ 1792-41-2 ]
[ 77-78-1 ]
[ 155221-39-9 ]
18
[ 1792-41-2 ]
[ 74-88-4 ]
[ 155221-39-9 ]
[ 24780-84-5 ]
Yield Reaction Conditions Operation in experiment
With methanol at 20℃;
19
[ 1792-41-2 ]
[ 74-88-4 ]
[ 21337-19-9 ]
Yield Reaction Conditions Operation in experiment
With methanol at 20℃;
With methanol at 120 - 130℃; im Rohr;
Reference:
[1]Fischer,O.; Roemer
[Journal fur praktische Chemie (Leipzig 1954), 1906, vol. <2> 73, p. 434]
[2]Bamberger; Lorenzen
[Justus Liebigs Annalen der Chemie, 1893, vol. 273, p. 289,296]
Niementowski
[Chemische Berichte, 1887, vol. 20, p. 1884]
20
[ 1792-41-2 ]
4,5,7-trichloro-2,6-dimethyl-1(3) <i>H</i>-benzimidazole
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; calcium chloride
21
[ 1792-41-2 ]
[ 120209-26-9 ]
Yield Reaction Conditions Operation in experiment
74%
With sulfuric acid; nitric acid In water at 0 - 5℃; for 1h;
With nitric acid
Reference:
[1]Benchidmi, M.; Kihel, A. El; Essassi, E. M.; Knouzi, N.; Toupet, L.; et al.
[Bulletin des Societes Chimiques Belges, 1995, vol. 104, # 10, p. 605 - 612]
[2]Ladenburg
[Chemische Berichte, 1875, vol. 8, p. 677]
Fischer,O.; Hess
[Chemische Berichte, 1903, vol. 36, p. 3972]
Niementowski
[Chemische Berichte, 1886, vol. 19, p. 717]
Maron; Salzberg
[Chemische Berichte, 1911, vol. 44, p. 3004]
22
[ 1792-41-2 ]
[ 96048-73-6 ]
Yield Reaction Conditions Operation in experiment
With acetic acid; calcium chloride at 0 - 5℃;
23
[ 1792-41-2 ]
[ 147021-92-9 ]
Yield Reaction Conditions Operation in experiment
79%
With sulfuric acid; nitric acid In water at 0 - 5℃; for 1h;
With sodium nitrate; sulfuric acid
With sulfuric acid; potassium nitrate
Multi-step reaction with 2 steps
1: 74 percent / 92percent H2 SO4 , 1 equiv. 65percent HNO3 / H2 O / 1 h / 0 - 5 °C
2: 92percent H2 SO4 , 3 equiv. 65percent HNO3 / H2 O / 1 h / 0 - 5 °C
With sodium nitrate; sulfuric acid
With sulfuric acid; potassium nitrate
Reference:
[1]Benchidmi, M.; Kihel, A. El; Essassi, E. M.; Knouzi, N.; Toupet, L.; et al.
[Bulletin des Societes Chimiques Belges, 1995, vol. 104, # 10, p. 605 - 612]
[2]Maron
[Chemisches Zentralblatt, 1915, vol. 86, # I, p. 580]
[3]Maron
[Chemisches Zentralblatt, 1915, vol. 86, # I, p. 580]
[4]Benchidmi, M.; Kihel, A. El; Essassi, E. M.; Knouzi, N.; Toupet, L.; et al.
[Bulletin des Societes Chimiques Belges, 1995, vol. 104, # 10, p. 605 - 612]
[5]Current Patent Assignee: Maron - DE282374, 1800, C
[Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 133][Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 133]
[6]Current Patent Assignee: Maron - DE282374, 1800, C
[Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 133][Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 12, p. 133]
24
[ 1792-41-2 ]
4-bromo-2,5-dimethyl-1(3) <i>H</i>-benzimidazole
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With bromine; acetic acid
With carbon disulfide; bromine
With chloroform; bromine
25
[ 1792-41-2 ]
[ 709-19-3 ]
26
[ 5433-07-8 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
bei der Destillation;
27
[ 39623-57-9 ]
[ 1792-41-2 ]
[ 141-78-6 ]
Yield Reaction Conditions Operation in experiment
at 107 - 116℃;
28
[ 108-24-7 ]
[ 496-72-0 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
With sodium acetate
29
[ 75-07-0 ]
[ 496-72-0 ]
[ 1034250-03-7 ]
[ 1792-41-2 ]
Yield Reaction Conditions Operation in experiment
With acetic acid
31
[ 496-72-0 ]
[ 75-36-5 ]
[ 1792-41-2 ]