Alternatived Products of [ 31309-57-6 ]
Product Details of [ 31309-57-6 ]
CAS No. : 31309-57-6
MDL No. : MFCD01129734
Formula :
C12 H11 BrN2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VEBGCBOKYDSVHR-UHFFFAOYSA-N
M.W : 263.13
Pubchem ID : 743689
Synonyms :
Calculated chemistry of [ 31309-57-6 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.08
Num. rotatable bonds :
3
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
65.73
TPSA :
24.92 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.73 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.38
Log Po/w (XLOGP3) :
3.06
Log Po/w (WLOGP) :
3.11
Log Po/w (MLOGP) :
2.43
Log Po/w (SILICOS-IT) :
3.21
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) :
-3.79
Solubility :
0.0424 mg/ml ; 0.000161 mol/l
Class :
Soluble
Log S (Ali) :
-3.25
Solubility :
0.148 mg/ml ; 0.000562 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-5.85
Solubility :
0.000369 mg/ml ; 0.0000014 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.76
Application In Synthesis of [ 31309-57-6 ]
* 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 [ 31309-57-6 ]
1
[ 29202-08-2 ]
[ 31309-57-6 ]
Yield Reaction Conditions Operation in experiment
With sodium tetrahydroborate In ethanol for 18h; Ambient temperature;
Multi-step reaction with 2 steps
1: [CpFe(IMes)(CO2 )]I / 30 h / 30 °C / Inert atmosphere; Neat (no solvent); Irradiation
2: water; sodium hydroxide / methanol / 0.5 h / 20 °C / Inert atmosphere
Reference:
[1]Haviv, Fortuna; DeNet, Robert W.; Michaels, Raymond J.; Ratajczyk, James D.; Carter, George W.; Young, Patrick R.
[Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 218 - 222]
[2]Castro, Luis C. Misal; Sortais, Jean-Baptiste; Darcel, Christophe
[Chemical Communications, 2012, vol. 48, # 1, p. 151 - 153]
2
[ 1121-60-4 ]
[ 31309-57-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: toluene / 2 h / Heating
2: sodium borohydride / ethanol / 18 h / Ambient temperature
Reference:
[1]Haviv, Fortuna; DeNet, Robert W.; Michaels, Raymond J.; Ratajczyk, James D.; Carter, George W.; Young, Patrick R.
[Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 218 - 222]
3
[ 106-40-1 ]
[ 31309-57-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: toluene / 2 h / Heating
2: sodium borohydride / ethanol / 18 h / Ambient temperature
Reference:
[1]Haviv, Fortuna; DeNet, Robert W.; Michaels, Raymond J.; Ratajczyk, James D.; Carter, George W.; Young, Patrick R.
[Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 218 - 222]
4
C18 H17 BrN2 Si
[ No CAS ]
[ 31309-57-6 ]
Yield Reaction Conditions Operation in experiment
70 mg
With water; sodium hydroxide In methanol at 20℃; for 0.5h; Inert atmosphere;
5
[ 586-98-1 ]
[ 106-40-1 ]
[ 31309-57-6 ]
Yield Reaction Conditions Operation in experiment
88%
With dichloro-(N-4,6-dimethyl-2-pyrimidinylimidazole)(p-cymene)ruthenium (II); potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene at 120℃; for 12h; Sealed tube; Inert atmosphere;
General Procedure for the N-alkylation.
General procedure: A reaction tube was charged with amines (1 mmol), alcohols (1.1 mmol) catalyst1 (0.01 mmol), the selected base (1.0 mmol), and solvent (3 mL) under the nitrogen gas. The reaction mixture was heated at 120 °C for 12 h. After being cooled, the solvent was evaporated and the product was separated by passing through a silica gel column.