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[ CAS No. 83010-84-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 83010-84-8
Chemical Structure| 83010-84-8
Chemical Structure| 83010-84-8
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Product Details of [ 83010-84-8 ]

CAS No. :83010-84-8 MDL No. :MFCD18452213
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FOGHIAFDVVSMOK-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :12849813
Synonyms :

Calculated chemistry of [ 83010-84-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 48.14 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.768 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.39 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0597 mg/ml ; 0.000343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 83010-84-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 83010-84-8 ]

* 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 [ 83010-84-8 ]

[ 83010-84-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 83010-84-8 ]
  • [ 90050-17-2 ]
  • <i>N</i>'-(7-methoxy-[8]quinolyl)-2,2,<i>N</i>,<i>N</i>-tetramethyl-propanediyldiamine [ No CAS ]
  • 2
  • [ 83010-84-8 ]
  • [ 110-13-4 ]
  • 8-(2,5-dimethyl-pyrrol-1-yl)-7-methoxy-quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ethanol; acetic acid
  • 3
  • [ 83010-84-8 ]
  • 7-methoxy-quinoline-8-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; potassium cyanide; copper(II) sulfate Diazotization.Reagens 4: H2O;
  • 4
  • [ 83010-83-7 ]
  • [ 83010-84-8 ]
YieldReaction ConditionsOperation in experiment
With ethanol; ethyl acetate; platinum at 100℃; Hydrogenation;
With hydrogenchloride; tin(ll) chloride
With hydrogenchloride; iron
0.7 g With palladium on activated charcoal; hydrogen In methanol at 20℃;

  • 5
  • [ 141-84-4 ]
  • [ 83010-84-8 ]
  • [ 3220-26-6 ]
YieldReaction ConditionsOperation in experiment
(i) (diazotization), (ii) /BRN= 110701/, aq. NH3; Multistep reaction;
  • 6
  • [ 83010-84-8 ]
  • [ 67380-50-1 ]
YieldReaction ConditionsOperation in experiment
72% With potassium dihydrogenphosphate; potassiuim nitrosodisulfonate In water; acetone for 2h;
  • 9
  • [ 536-90-3 ]
  • [ 83010-84-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium iodide; sulfuric acid / 110 - 150 °C 2: nitric acid; sulfuric acid / 20 °C 3: hydrogen; palladium on activated charcoal / methanol / 20 °C / 760.05 Torr
  • 10
  • [ 83010-84-8 ]
  • C24H21N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2,6-dimethylpyridine / dichloromethane / 20 °C 2: palladium diacetate; [bis(acetoxy)iodo]benzene / toluene / 24 h / 90 °C / Inert atmosphere
  • 11
  • [ 83010-84-8 ]
  • [ 126926-31-6 ]
  • C24H23N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 2,6-dimethylpyridine In dichloromethane at 20℃;
  • 12
  • [ 83010-84-8 ]
  • [ 98-88-4 ]
  • C17H14N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere;
  • 13
  • [ 83010-84-8 ]
  • [ 98-88-4 ]
  • 2-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-(7-methoxyquinolin-8-yl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere 2: potassium hydrogencarbonate; Ni(dppf)Cl<SUB>2</SUB> / 1,4-dioxane / 16 h / 140 °C / Inert atmosphere; Sealed tube
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