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[ CAS No. 75476-84-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 75476-84-5
Chemical Structure| 75476-84-5
Chemical Structure| 75476-84-5
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Product Details of [ 75476-84-5 ]

CAS No. :75476-84-5 MDL No. :MFCD11109663
Formula : C9H6IN Boiling Point : -
Linear Structure Formula :- InChI Key :LPUNAKZXZRFMCD-UHFFFAOYSA-N
M.W : 255.06 Pubchem ID :12679521
Synonyms :

Calculated chemistry of [ 75476-84-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.46
TPSA : 12.89 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.46
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0391 mg/ml ; 0.000153 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.565 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.66
Solubility : 0.00564 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.78

Safety of [ 75476-84-5 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H315-H318-H335-H413 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 75476-84-5 ]

* 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 [ 75476-84-5 ]

[ 75476-84-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 75476-81-2 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
Yield given. Multistep reaction;
  • 2
  • [ 3470-54-0 ]
  • [ 75476-84-5 ]
  • 3
  • [ 70840-00-5 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 82 percent / p-Toluenesulfonic acid / benzene / 3 h / Heating 2: sulfurated sodium borohydride / tetrahydrofuran / 16 h / Ambient temperature 3: 1.) NaNO2, 20percent H2SO4, 2.) KI / 1.) H2O, 0 deg C, 12 min, 2.) H2O, flask in aluminum foil, 30 min stirring
  • 4
  • [ 22246-24-8 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: sodium borohydride / methanol / 3 h / Ambient temperature 2: 82 percent / p-Toluenesulfonic acid / benzene / 3 h / Heating 3: sulfurated sodium borohydride / tetrahydrofuran / 16 h / Ambient temperature 4: 1.) NaNO2, 20percent H2SO4, 2.) KI / 1.) H2O, 0 deg C, 12 min, 2.) H2O, flask in aluminum foil, 30 min stirring
  • 5
  • [ 75476-87-8 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) NaNO2, 20percent H2SO4, 2.) KI / 1.) H2O, 0 deg C, 12 min, 2.) H2O, flask in aluminum foil, 30 min stirring
  • 6
  • [ 75476-80-1 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sulfurated sodium borohydride / tetrahydrofuran / 16 h / Ambient temperature 2: 1.) NaNO2, 20percent H2SO4, 2.) KI / 1.) H2O, 0 deg C, 12 min, 2.) H2O, flask in aluminum foil, 30 min stirring
  • 7
  • [ 34784-05-9 ]
  • [ 75476-84-5 ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; potassium iodide In DMF (N,N-dimethyl-formamide) at 130℃; for 3h; Microwave irradiation; 67.A A. Preparation of 6-iodoisoquinoline Heat a mixture of 6-bromoisoquinoline (Aldrich; 0.320 g, 1.54 mmol), copper (I) iodide (0.155 g, 0.815 mmol), and potassium iodide (1.27 g, 7.96 mmol) inN, N- dimethylformamide (5.0 mL) to 130 C at 3 h under microwave irradiation. Pour the cooled reaction mixture into 4: 1 DICHLOROMETHANE/DIETHYL ether (100 mL) and filter. Wash the filtrate with 5% aqueous sodium bisulfite solution (2 x 50 mL). Dry the organic layer over sodium chloride, decant the organic layer, and remove the solvents under reduced pressure. Dry the residue under vacuum for 18 h to give 0.4 g (100%) of the title compound as a dark red-brown solid. This material is carried on directly to the next step without further purification. MS (electrospray, M/Z) 256.1 (M+1).
  • 8
  • [ 705262-42-6 ]
  • [ 75476-84-5 ]
  • [ 705263-55-4 ]
YieldReaction ConditionsOperation in experiment
48% With potassium carbonate; triphenylphosphine In 1,4-dioxane; water for 2h; Heating / reflux; 67.B B. Preparation of 6-[2-(6-Methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-isoquinoline Dissolve 6-iodoisoquinoline (0.085 g, 0.333 mmol) and 2- (6-methyl-pyridin-2-yl)- 5,6-dihydro-4H-pyrrolo [1, 2-b] pyrazole-3-boronic acid (Preparation 2; 0.077 g, 0.317 mmol) in dioxane (2.5 mL). Add 5M aqueous potassium carbonate (0.667 mL, 3.33 mmol) followed by triphenylphosphine (5.2 g, 0.020 mmol) and tris (dibenzylidineacetone) dipalladium (18 mg, 0.020 mmol). Reflux the mixture for 2 h and cool to room temperature. Load the reaction mixture on to a cartridge containing SCX resin (5 g) and wash the resin sequentially with 1 volume dichloromethane, 1 volume methanol, and 1 volume methanol containing 2N ammonia. Remove the organic solvents under reduced pressure. Chromatograph on 15 g silica gel eluting with 5% methanol in ethyl acetate to provide 0.053g (48%) of the title compound as a tan solid. MS (electrospray, m/z) 327.4 (M+1).
  • 9
  • [ 75476-84-5 ]
  • [ 173089-81-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium formate; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane / dimethyl sulfoxide / Inert atmosphere; Sealed tube 2: water
  • 10
  • [ 7188-38-7 ]
  • [ 75476-84-5 ]
  • C14H16N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium formate; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane In dimethyl sulfoxide Inert atmosphere; Sealed tube;
  • 11
  • [ 75476-84-5 ]
  • [ 150-76-5 ]
  • 6-(4-methoxyphenoxy)isoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% With potassium phosphate; copper(l) iodide; N-(2-phenylphenyl)-N′-benzyl oxalamide In acetonitrile at 90℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;
  • 12
  • 2-ethynyl-1,3-difluorobenzene [ No CAS ]
  • [ 75476-84-5 ]
  • 6-((2,6-difluorophenyl)ethynyl)isoquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); N-ethyl-N,N-diisopropylamine In water at 75℃;
  • 13
  • ethyl (Z)-3-ferrocenyl-2-isocyano-3-phenylacrylate [ No CAS ]
  • [ 75476-84-5 ]
  • C31H24FeN2O2 [ No CAS ]
  • C31H24FeN2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
79 % ee With N-dimethyl-[(R)-6,6'-dimethyl-1,1'-spirobiindane-7,7'-diyl]-phosphoramidite; palladium diacetate; caesium carbonate; Trimethylacetic acid In toluene at 75℃; for 1h; Schlenk technique; Inert atmosphere; Overall yield = 93 %; Overall yield = 47.7 mg; enantioselective reaction;
  • 14
  • [ 84553-32-2 ]
  • [ 75476-84-5 ]
  • C18H13NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With triethylsilane; [1,1′-biphenyl]-2-yldiphenylphosphane; palladium diacetate; magnesium sulfate; 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,4-dioxane at 60℃; for 24h; Sealed tube; Inert atmosphere;
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