Alternatived Products of [ 7205-42-7 ]
Product Details of [ 7205-42-7 ]
CAS No. : 7205-42-7
MDL No. : MFCD18256899
Formula :
C7 H6 ClN3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : RYAOIBVJXQOOJT-UHFFFAOYSA-N
M.W : 167.60
Pubchem ID : 58897299
Synonyms :
Calculated chemistry of [ 7205-42-7 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.14
Num. rotatable bonds :
0
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
43.86
TPSA :
41.57 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) :
-6.06 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.3
Log Po/w (XLOGP3) :
1.78
Log Po/w (WLOGP) :
1.92
Log Po/w (MLOGP) :
0.7
Log Po/w (SILICOS-IT) :
2.62
Consensus Log Po/w :
1.67
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.61
Solubility :
0.415 mg/ml ; 0.00248 mol/l
Class :
Soluble
Log S (Ali) :
-2.27
Solubility :
0.897 mg/ml ; 0.00535 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.53
Solubility :
0.049 mg/ml ; 0.000292 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.84
Application In Synthesis of [ 7205-42-7 ]
* 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 [ 7205-42-7 ]
Yield Reaction Conditions Operation in experiment
4,5-Diamino-2-chlor-pyridin, 1.)Orthoessigsaeure-triethylester, Acetanhydrid, 2.)wss.NaOH (erwaermen);