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[ CAS No. 435278-02-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 435278-02-7
Chemical Structure| 435278-02-7
Chemical Structure| 435278-02-7
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Product Details of [ 435278-02-7 ]

CAS No. :435278-02-7 MDL No. :MFCD16883054
Formula : C9H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :HPKPOKQSRYDGAM-UHFFFAOYSA-N
M.W : 181.59 Pubchem ID :22250163
Synonyms :

Calculated chemistry of [ 435278-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.71
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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0485 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.144 mg/ml ; 0.000792 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.59
Solubility : 0.00461 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 435278-02-7 ]

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 [ 435278-02-7 ]

* 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 [ 435278-02-7 ]

[ 435278-02-7 ] Synthesis Path-Downstream   1~12

  • 2
  • potassium cyanide [ No CAS ]
  • [ 435278-02-7 ]
  • [ 1369292-33-0 ]
  • 3
  • [ 435278-02-7 ]
  • [ 1179149-35-9 ]
  • 4
  • [ 435278-02-7 ]
  • [ 1429787-93-8 ]
  • 5
  • [ 435278-02-7 ]
  • [ 1429787-95-0 ]
  • 6
  • [ 435278-02-7 ]
  • [ 1429787-78-9 ]
  • 7
  • [ 435278-02-7 ]
  • [ 1429787-85-8 ]
  • 8
  • [ 435278-02-7 ]
  • 5-fluoro-1,3-dichloroisoquinoline [ No CAS ]
  • 9
  • [ 435278-02-7 ]
  • [ 1429787-90-5 ]
  • 10
  • [ 435278-02-7 ]
  • [ 544-97-8 ]
  • [ 31181-17-6 ]
YieldReaction ConditionsOperation in experiment
320 mg With tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; at 75℃; for 3h;Inert atmosphere; The dried tetrahydrofuran (8 mL), compound <strong>[435278-02-7]1-chloro-5-fluoroisoquinoline</strong> (480 mg),Dimethylzinc (1mol/L, 12.2mL) and tetrakis(triphenylphosphine)palladium (305mg) were added to the reaction vessel in sequence,The reaction system was replaced with argon and heated to 75C, and the reaction was stirred for 3 hours.Saturated ammonium chloride solution was added to quench, and extracted with dichloromethane, the combined organic phase was washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated to remove the solvent,After separation and purification by column chromatography, a yellow solid compound 5-fluoro-1-methylisoquinoline (320mg, yield 75%) was obtained;
  • 11
  • [ 410086-25-8 ]
  • [ 435278-02-7 ]
YieldReaction ConditionsOperation in experiment
With trichlorophosphate; at 80℃; for 2h; Add 5-fluoroisoquinolin-1(2H)-one (450mg) to phosphorus oxychloride (8mL),The reaction system was then stirred at 80C for 2 hours.After the reaction was completed, the solvent was concentrated, the reaction residue was dissolved in dichloromethane and washed with saturated sodium bicarbonate solution, the organic phase was washed with saturated brine, dried over anhydrous sodium sulfate, and filtered,Concentrate to remove the solvent to obtain 1-chloro-5-fluoroisoquinoline as a white solid compound (480mg, yield 96%),The product can be used directly in the next step without purification;
  • 12
  • [ 435278-02-7 ]
  • [ 31181-30-3 ]
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