Alternatived Products of [ 1060724-61-9 ]
Product Details of [ 1060724-61-9 ]
CAS No. : 1060724-61-9
MDL No. : MFCD20527609
Formula :
C10 H10 N2 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SIOZVZQQDOXJJO-UHFFFAOYSA-N
M.W : 206.20
Pubchem ID : 68710963
Synonyms :
Calculated chemistry of [ 1060724-61-9 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.2
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
0.0
Molar Refractivity :
52.96
TPSA :
52.83 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) :
-6.93 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.2
Log Po/w (XLOGP3) :
0.89
Log Po/w (WLOGP) :
1.13
Log Po/w (MLOGP) :
1.05
Log Po/w (SILICOS-IT) :
0.76
Consensus Log Po/w :
1.2
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.93
Solubility :
2.45 mg/ml ; 0.0119 mol/l
Class :
Very soluble
Log S (Ali) :
-1.58
Solubility :
5.37 mg/ml ; 0.0261 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-2.3
Solubility :
1.04 mg/ml ; 0.00506 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.09
Safety of [ 1060724-61-9 ]
Application In Synthesis of [ 1060724-61-9 ]
* 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 [ 1060724-61-9 ]
Yield Reaction Conditions Operation in experiment
1: 51%
2: 13%
2
[ 922-67-8 ]
1-amino-3-methoxypyridin-1-ium 2,4-dinitrobenzen-1-olate
[ No CAS ]
[ 1060724-63-1 ]
[ 1060724-61-9 ]
Yield Reaction Conditions Operation in experiment
1: 51%
2: 13%
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 17h;
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]
3
[ 1060724-61-9 ]
[ 1060725-20-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1.1: hydrogen bromide / 16 h / Reflux
2.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 60 °C / Inert atmosphere
3.1: sodium iodide / acetonitrile / 0.5 h / Reflux; Inert atmosphere
3.2: 5 h / 85 °C / Inert atmosphere
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]
4
[ 1060724-61-9 ]
[ 141032-72-6 ]
Yield Reaction Conditions Operation in experiment
72%
With hydrogen bromide for 16h; Reflux;
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]
5
[ 1060724-61-9 ]
[ 1060726-05-7 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: hydrogen bromide / 16 h / Reflux
2.1: potassium carbonate / N,N-dimethyl-formamide / 8 h / 60 °C / Inert atmosphere
3.1: sodium iodide / acetonitrile / 0.5 h / Reflux; Inert atmosphere
3.2: 5 h / 85 °C / Inert atmosphere
4.1: trichlorophosphate / 1 h / 20 °C / Inert atmosphere
4.2: Cooling; Inert atmosphere
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]
6
[ 1060724-61-9 ]
[ 1060724-89-1 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: hydrogen bromide / 16 h / Reflux
2: potassium carbonate / N,N-dimethyl-formamide / 8 h / 60 °C / Inert atmosphere
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]
7
[ 7295-76-3 ]
[ 1060724-61-9 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 18 h / 20 °C / Inert atmosphere
2: potassium carbonate / N,N-dimethyl-formamide / 17 h / 20 °C
Reference:
[1]Möller, Dorothee; Kling, Ralf C.; Skultety, Marika; Leuner, Kristina; Hübner, Harald; Gmeiner, Peter
[Journal of Medicinal Chemistry, 2014, vol. 57, # 11, p. 4861 - 4875]