Alternatived Products of [ 1314901-45-5 ]
Product Details of [ 1314901-45-5 ]
CAS No. : 1314901-45-5
MDL No. : MFCD19230955
Formula :
C6 H5 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KHWGRLRCZSYJNT-UHFFFAOYSA-N
M.W :
139.11
Pubchem ID : 21995586
Synonyms :
Calculated chemistry of [ 1314901-45-5 ]
Physicochemical Properties
Num. heavy atoms :
10
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.17
Num. rotatable bonds :
1
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
37.35
TPSA :
66.73 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.06 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.39
Log Po/w (XLOGP3) :
0.13
Log Po/w (WLOGP) :
-0.53
Log Po/w (MLOGP) :
-0.33
Log Po/w (SILICOS-IT) :
0.41
Consensus Log Po/w :
0.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.85
Water Solubility
Log S (ESOL) :
-0.72
Solubility :
26.6 mg/ml ; 0.191 mol/l
Class :
Very soluble
Log S (Ali) :
-1.09
Solubility :
11.4 mg/ml ; 0.0818 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
0.38
Solubility :
335.0 mg/ml ; 2.41 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.56
Safety of [ 1314901-45-5 ]
Application In Synthesis of [ 1314901-45-5 ]
* 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 [ 1314901-45-5 ]
1
[ 1314901-45-5 ]
[ 2092220-75-0 ]
Yield Reaction Conditions Operation in experiment
76%
With sulfuric acid; nitric acid at 60℃; for 2h;
2
[ 1314901-45-5 ]
[ 88312-65-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 76 percent / anhydrous ammonia / ethanol / 22 h / 100 - 150 °C / 5171.5 - 10343 Torr
3
[ 1314901-45-5 ]
[ 1792-60-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
4
[ 1314901-45-5 ]
[ 135795-55-0 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
5
[ 1314901-45-5 ]
[ 146512-21-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
6
[ 1314901-45-5 ]
[ 146512-22-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 21 percent / triethylamine / dimethylformamide / 1.) 80 deg C, 2 h, 2.) reflux, 3 h
7
[ 1314901-45-5 ]
[ 146512-30-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 67 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
6: 52 percent / ferrous hydroxide / dimethylformamide / 1 h / Heating
8
[ 1314901-45-5 ]
[ 146512-29-0 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 61 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
6: 46 percent / ferrous hydroxide / dimethylformamide / 1 h / Heating
9
[ 1314901-45-5 ]
[ 146512-25-6 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 67 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
10
[ 1314901-45-5 ]
[ 146512-31-4 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 43 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
6: 70 percent / tetrabutylammonium bromide, ferrous hydroxide / dimethylformamide / 1 h / Heating
11
[ 1314901-45-5 ]
[ 146512-24-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 61 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
12
[ 1314901-45-5 ]
[ 146512-26-7 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 43 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C
13
[ 1314901-45-5 ]
[ 146512-27-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: 76 percent / nitric acid, conc. sulfuric acid / 2 h / 60 °C
2: phosphorus oxychloride / chlorobenzene / 2 h / Heating
3: 2 h / Heating
4: 85 percent / anhydrous ammonia / methanol / 4 h / 80 - 100 °C / 7757.2 Torr
5: 49 percent / zinc chloride / bis-(2-methoxy-ethyl) ether / 7 h / 120 °C