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[ CAS No. 34522-72-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34522-72-0
Chemical Structure| 34522-72-0
Chemical Structure| 34522-72-0
Structure of 34522-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34522-72-0 ]

CAS No. :34522-72-0 MDL No. :MFCD00474638
Formula : C9H5F2N Boiling Point : -
Linear Structure Formula :- InChI Key :IRTWLWBEQPMVNM-UHFFFAOYSA-N
M.W :165.14 Pubchem ID :3015686
Synonyms :

Calculated chemistry of [ 34522-72-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.66
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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 3.35
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.28
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.17 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.824 mg/ml ; 0.00499 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.00929 mg/ml ; 0.0000562 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 34522-72-0 ]

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 [ 34522-72-0 ]

* 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 [ 34522-72-0 ]

[ 34522-72-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 34522-72-0 ]
  • [ 225366-94-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: methanol / 96 h / 20 °C 1.2: methanol / 24 h / 20 °C 1.3: 55 percent / c-HCl / methanol / 3 h / 100 °C 2.1: c-NH3 aq.; CuSO4*5H2O / 20 h / 160 °C
  • 2
  • [ 34522-72-0 ]
  • [ 90734-71-7 ]
  • [ 1185767-73-0 ]
YieldReaction ConditionsOperation in experiment
A solution of 5,7-difluoro-quinoline (CAS 34522-72-0, 18.57 g, 112 mmol) in dry THF (120 mL) was added dropwise to a freshly prepared solution of LDA (n-BuLi 77 mL and diisopropylamine 18.94 ml_, 123 mmol, in 500 mL THF) at -78 0C. The solution was stirred at this temperature for 1 h, and then the solution of 1 -(6-chloro-imidazo[1 ,2-b]pyridazin-3-yl)- ethanone (CAS 90734-71-7, 20.0 g, 102 mmol) in 400 mL THF was added dropwise at -70 0C. After stirring additional 45 min at -70 to - 30 0C the RM was quenched with 1M NH4CI, diluted with water, and extracted with EtOAc (3 x). The organic layers were washed with brine, dried over Na2SO41 filtered and concentrated. The residue was purified by flash chromatography and then crystallized in DCM to afford the title compound as a beige solid (tR 2.94 min (conditions 1 ), MH+ = 361, 1H-NMR in DMSO-d6: 8.93 (d, 1 H); 8.43 (d, 1 H); 8.18 (d, 1 H); 7.92 (s, 1 H); 7.57 (m, 2H); 7.24 (d, 1 H); 6.49 (s, 1 H); 2.18 (s, 3H)).
  • 3
  • [ 34522-72-0 ]
  • [ 1242094-72-9 ]
  • [ 1242094-73-0 ]
YieldReaction ConditionsOperation in experiment
1: 32% 2: 9% With ammonia In water at 150℃; for 9h; Autoclave;
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