Alternatived Products of [ 156901-58-5 ]
Product Details of [ 156901-58-5 ]
CAS No. : 156901-58-5
MDL No. : MFCD00837756
Formula :
C9 H7 N3 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QKGFZLNYZKMJBQ-UHFFFAOYSA-N
M.W :
189.17
Pubchem ID : 8142975
Synonyms :
Calculated chemistry of [ 156901-58-5 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.0
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
54.97
TPSA :
84.73 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.57 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.86
Log Po/w (XLOGP3) :
1.25
Log Po/w (WLOGP) :
1.73
Log Po/w (MLOGP) :
-0.17
Log Po/w (SILICOS-IT) :
-0.49
Consensus Log Po/w :
0.64
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.26
Solubility :
1.03 mg/ml ; 0.00546 mol/l
Class :
Soluble
Log S (Ali) :
-2.63
Solubility :
0.446 mg/ml ; 0.00236 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.73
Solubility :
0.356 mg/ml ; 0.00188 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.01
Safety of [ 156901-58-5 ]
Application In Synthesis of [ 156901-58-5 ]
* 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 [ 156901-58-5 ]
1
[ 58142-95-3 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
55%
With ammonia In methanol at 110℃; for 4h;
With ammonia at 150℃; unter Druck;
Reference:
[1]Wozniak, Marian; Nowak, Krystyna
[Liebigs Annalen der Chemie, 1994, # 4, p. 355 - 360]
[2]Manske; Kulka
[Canadian Journal of Research, Section B: Chemical Sciences, 1949, vol. 27, p. 161,166]
2
<i>N</i>-(8-nitro-[5]isoquinolyl)-acetamide
[ No CAS ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride
3
[ 58142-95-3 ]
[ 74-89-5 ]
[ 156901-58-5 ]
5-(methylamino)-8-nitroisoquinoline
[ No CAS ]
5-chloro-7-(methylamino)-8-nitroisoquinoline
[ No CAS ]
5,7-bis(methylamino)-8-nitroisoquinoline
[ No CAS ]
Yield Reaction Conditions Operation in experiment
1: 10%
2: 5%
3: 54%
4: 12%
With potassium permanganate at -7℃; for 4h;
4
[ 156901-58-5 ]
5-hydroxyisoquinoline
[ No CAS ]
Yield Reaction Conditions Operation in experiment
49%
Stage #1: 5-amino-8-nitroisoquinoline With hydrogenchloride; sodium nitrite at 0℃; for 2h;
Stage #2: With hypophosphorous acid at 4℃; for 10h;
5
[ 502611-98-5 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
85%
With hydrogenchloride In methanol for 0.833333h; Heating;
6
[ 1125-60-6 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 90 percent / TFA / CH2 Cl2 / 0.25 h / Heating
2: 60 percent / H2 SO4 ; KNO3 / 1 h / 3 °C
3: 85 percent / aq. HCl / methanol / 0.83 h / Heating
7
[ 14818-60-1 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 60 percent / H2 SO4 ; KNO3 / 1 h / 3 °C
2: 85 percent / aq. HCl / methanol / 0.83 h / Heating
8
[ 5430-45-5 ]
[ 156901-58-5 ]
9
[ 27461-33-2 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: H2 SO4 ; KNO3 / 0 - 20 °C
2: aqueous HCl
10
(3-chloro-benzylidenamino)-acetaldehyde diethylacetal
[ No CAS ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: concentrated sulfuric acid / Erhitzen des Rktgem. mit Phosphor(V)-oxid auf 160grad
2: concentrated sulfuric acid; potassium nitrate
3: ethanolic NH3 / 150 °C / unter Druck
11
[ 587-04-2 ]
[ 156901-58-5 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
2: concentrated sulfuric acid / Erhitzen des Rktgem. mit Phosphor(V)-oxid auf 160grad
3: concentrated sulfuric acid; potassium nitrate
4: ethanolic NH3 / 150 °C / unter Druck