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[ CAS No. 354574-56-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 354574-56-4
Chemical Structure| 354574-56-4
Chemical Structure| 354574-56-4
Structure of 354574-56-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 354574-56-4 ]

CAS No. :354574-56-4 MDL No. :MFCD09038905
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PTCKNLGMBFKIFP-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :10965245
Synonyms :

Calculated chemistry of [ 354574-56-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.66
TPSA : 25.78 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.06
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.468 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.25 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.0982 mg/ml ; 0.000525 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 354574-56-4 ]

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

Application In Synthesis of [ 354574-56-4 ]

* 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 [ 354574-56-4 ]

[ 354574-56-4 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
1,6-Dihydro-2,4-Dimethyl-6-oxo-pyrimidin(5), Phosphorylbromid, Phosphortribromid;
  • 3
  • [ 6622-92-0 ]
  • [ 354574-56-4 ]
YieldReaction ConditionsOperation in experiment
84% With N-Bromosuccinimide; triphenylphosphine In 1,4-dioxane for 9.5h; Heating;
  • 4
  • [ 156545-07-2 ]
  • [ 354574-56-4 ]
  • [ 947179-09-1 ]
YieldReaction ConditionsOperation in experiment
21% With potassium fluoride; sodium carbonate In 1,2-dimethoxyethane; water at 85℃; for 18h; 33.1 Step 1: Step 1: 4-(3,5-Difluoro-phenyl)-2,6-dimethyl-pyrimidine To a suspension of 8.0 g, (43 mmol) of 4-Bromo-2,6-dimethyl-pyrimidine [CAS 354574-56-4], 8.1 g (51 mmol, 1.2 equiv.) of 3,5-Difluorophenylboronic acid, an 1.917 g (33.0 mmol, 3.3 equiv.) of KF in 80 ml of DME were added 20 ml of 2M sodium carbonate solution and the mixture was purged with Argon for 10 min. Then 2.24 g (8.6 mmol, 0.2 equiv.) of Triphenylphosphine and 0.96 g (4.3 mmol, 0.1 equiv.) of Palladium acetate were added and the mixture was stirred under Argon atmosphere for 18 h at 85° C. The reaction was allowed to cool to r.t., and worked up with ethyl acetate/water. The crude material was purified by flash chromatography on silicagel (heptane/ethyl acetate 1:1) to yield the title compound (1.96 g, 21%) as a red solid, MS (ISP): m/e=221.2 (M+H)+.
Same Skeleton Products
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