Alternatived Products of [ 103754-53-6 ]
Product Details of [ 103754-53-6 ]
CAS No. : 103754-53-6
MDL No. : MFCD00274169
Formula :
C10 H8 N2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : YWIZXDYNJNYJGS-UHFFFAOYSA-N
M.W :
188.18
Pubchem ID : 282964
Synonyms :
Calculated chemistry of [ 103754-53-6 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.1
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
55.53
TPSA :
58.71 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) :
-5.87 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.64
Log Po/w (XLOGP3) :
2.22
Log Po/w (WLOGP) :
2.45
Log Po/w (MLOGP) :
1.78
Log Po/w (SILICOS-IT) :
0.7
Consensus Log Po/w :
1.76
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.87
Solubility :
0.255 mg/ml ; 0.00136 mol/l
Class :
Soluble
Log S (Ali) :
-3.09
Solubility :
0.154 mg/ml ; 0.000817 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.47
Solubility :
0.0638 mg/ml ; 0.000339 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.84
Safety of [ 103754-53-6 ]
Application In Synthesis of [ 103754-53-6 ]
* 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 [ 103754-53-6 ]
1
[ 612-58-8 ]
[ 103754-53-6 ]
[ 2801-32-3 ]
Yield Reaction Conditions Operation in experiment
With sulfuric acid; nitric acid; at 0 - 20℃; for 1.0h;
HNO3 (4.72 mL, 105 mmol) was added dropwise to a mixture consisting of 3-methylquinoline (5.0 g, 35 mmol) and H2SO4 (5 mL) at 0 C., and the reaction mixture was stirred at room temperature for 1 h. The resultant mixture was neutralized to pH 7 with 1 M aq. NaOH, extracted with ethyl acetate (30 mL*3), and the extracts were concentrated under reduced pressure and purified by FCC (petroleum ether: ethyl acetate=100:0 to 50:50) to afford a mixture of compounds 27a and 27a-1 (4 g, 30%). LCMS (ESI): mass calcd. for C10H8N2O2 188.18, m/z found 189.0 [M+H]+.
2
[ 103754-53-6 ]
[ 102312-48-1 ]
3
[ 103754-53-6 ]
[ 221194-37-2 ]
4
[ 103754-53-6 ]
[ 221194-59-8 ]
5
[ 103754-53-6 ]
[ 870064-57-6 ]
6
[ 103754-53-6 ]
5-{4-[3-(1<i>H</i>-indol-3-yl)-propyl]-piperazin-1-yl}-3-methyl-1,2,3,4-tetrahydro-quinoline
[ No CAS ]
7
[ 103754-53-6 ]
[ 98589-84-5 ]
8
[ 103754-53-6 ]
[ 101101-67-1 ]
9
[ 103754-53-6 ]
[ 99073-55-9 ]
10
[ 103754-53-6 ]
[ 107916-42-7 ]
11
[ 103754-53-6 ]
3,3-dimethyl-1-(5-nitro-[3]quinolyl)-triazene
[ No CAS ]
12
[ 103754-53-6 ]
[ 99974-10-4 ]
13
[ 103754-53-6 ]
[ 73868-12-9 ]
14
[ 103754-53-6 ]
[ 104396-38-5 ]
15
[ 103754-53-6 ]
[ 98948-85-7 ]
16
[ 103754-53-6 ]
[ 99989-54-5 ]
17
[ 103754-53-6 ]
[ 108062-00-6 ]
18
[ 103754-53-6 ]
[ 108849-97-4 ]
19
[ 103754-53-6 ]
[ 100914-19-0 ]
20
[ 103754-53-6 ]
[ 106591-51-9 ]
21
[ 103754-53-6 ]
1-methyl-5-nitro-3-phenyl-quinolinium; iodide
[ No CAS ]
22
[ 103754-53-6 ]
1-methyl-5-nitro-3-(4-nitro-phenyl)-quinolinium; iodide
[ No CAS ]