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[ CAS No. 156901-58-5 ] {[proInfo.proName]}

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Chemical Structure| 156901-58-5
Chemical Structure| 156901-58-5
Structure of 156901-58-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 156901-58-5 ]

CAS No. :156901-58-5 MDL No. :MFCD00837756
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QKGFZLNYZKMJBQ-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :8142975
Synonyms :

Calculated chemistry of [ 156901-58-5 ]      Expand+

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 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

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 ]

[ 156901-58-5 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 58142-95-3 ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation in experiment
55% With ammonia In methanol at 110℃; for 4h;
With ammonia at 150℃; unter Druck;
  • 2
  • <i>N</i>-(8-nitro-[5]isoquinolyl)-acetamide [ No CAS ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogenchloride In methanol for 0.833333h; Heating;
  • 6
  • [ 1125-60-6 ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 90 percent / TFA / CH2Cl2 / 0.25 h / Heating 2: 60 percent / H2SO4; KNO3 / 1 h / 3 °C 3: 85 percent / aq. HCl / methanol / 0.83 h / Heating
  • 7
  • [ 14818-60-1 ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / H2SO4; KNO3 / 1 h / 3 °C 2: 85 percent / aq. HCl / methanol / 0.83 h / Heating
  • 9
  • [ 27461-33-2 ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: H2SO4; KNO3 / 0 - 20 °C 2: aqueous HCl
  • 10
  • (3-chloro-benzylidenamino)-acetaldehyde diethylacetal [ No CAS ]
  • [ 156901-58-5 ]
YieldReaction ConditionsOperation 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 ]
YieldReaction ConditionsOperation 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
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