Alternatived Products of [ 340809-48-5 ]
Product Details of [ 340809-48-5 ]
CAS No. : 340809-48-5
MDL No. : MFCD18258830
Formula :
C7 H7 F3 N2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : BMHDTBXWBPSDPI-UHFFFAOYSA-N
M.W :
176.14
Pubchem ID : 21588484
Synonyms :
Calculated chemistry of [ 340809-48-5 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.29
Num. rotatable bonds :
1
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
38.61
TPSA :
38.91 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.34 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.47
Log Po/w (XLOGP3) :
1.46
Log Po/w (WLOGP) :
3.15
Log Po/w (MLOGP) :
1.25
Log Po/w (SILICOS-IT) :
2.09
Consensus Log Po/w :
1.88
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.16
Solubility :
1.23 mg/ml ; 0.00698 mol/l
Class :
Soluble
Log S (Ali) :
-1.88
Solubility :
2.3 mg/ml ; 0.0131 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-2.94
Solubility :
0.204 mg/ml ; 0.00116 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.65
Safety of [ 340809-48-5 ]
Application In Synthesis of [ 340809-48-5 ]
* 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 [ 340809-48-5 ]
1
[ 220870-77-9 ]
[ 340809-48-5 ]
Yield Reaction Conditions Operation in experiment
89%
With potassium carbonate; sodium iodide; Chloroacetamide In N,N-dimethyl-formamide at 50 - 150℃;
Multi-step reaction with 2 steps
1: 70 percent / K2 CO3 ; NaI / acetone / 48 h / Heating
2: 92 percent / K2 CO3 / dimethylformamide / 8 h / Heating
Reference:
[1]Tyvorskii, Vladimir I; Bobrov, Denis N; Kulinkovich, Oleg G; Tehrani, Kourosch Abbaspour; Kimpe, Norbert De
[Tetrahedron, 2001, vol. 57, # 10, p. 2051 - 2055]
[2]Tyvorskii, Vladimir I; Bobrov, Denis N; Kulinkovich, Oleg G; Tehrani, Kourosch Abbaspour; Kimpe, Norbert De
[Tetrahedron, 2001, vol. 57, # 10, p. 2051 - 2055]
2
[ 340809-48-5 ]
6-(trifluoromethyl)-1H-pyrazolo[4,3-c]pyridine
[ No CAS ]
Yield Reaction Conditions Operation in experiment
64%
Stage #1: 4-amino-5-methyl-2-(trifluoromethyl)pyridine With sulfuric acid; sodium nitrite In water at 0 - 5℃; for 0.166667h;
Stage #2: With acetic acid at 0 - 20℃; for 1.5h;
3
[ 340809-51-0 ]
[ 340809-48-5 ]
Yield Reaction Conditions Operation in experiment
92%
With potassium carbonate In N,N-dimethyl-formamide for 8h; Heating;
4
[ 204516-19-8 ]
[ 340809-48-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 94 percent / aq. NH3 / methanol / Heating
2: 89 percent / 2-chloroacetamide; K2 CO3 ; NaI / dimethylformamide / 50 - 150 °C
Multi-step reaction with 3 steps
1: 94 percent / aq. NH3 / methanol / Heating
2: 70 percent / K2 CO3 ; NaI / acetone / 48 h / Heating
3: 92 percent / K2 CO3 / dimethylformamide / 8 h / Heating
Reference:
[1]Tyvorskii, Vladimir I; Bobrov, Denis N; Kulinkovich, Oleg G; Tehrani, Kourosch Abbaspour; Kimpe, Norbert De
[Tetrahedron, 2001, vol. 57, # 10, p. 2051 - 2055]
[2]Tyvorskii, Vladimir I; Bobrov, Denis N; Kulinkovich, Oleg G; Tehrani, Kourosch Abbaspour; Kimpe, Norbert De
[Tetrahedron, 2001, vol. 57, # 10, p. 2051 - 2055]