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[ CAS No. 1159818-79-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1159818-79-7
Chemical Structure| 1159818-79-7
Chemical Structure| 1159818-79-7
Structure of 1159818-79-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1159818-79-7 ]

CAS No. :1159818-79-7 MDL No. :MFCD12032796
Formula : C10H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :HYXAPDBMSRLKMT-UHFFFAOYSA-N
M.W : 171.20 Pubchem ID :45787924
Synonyms :

Calculated chemistry of [ 1159818-79-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.87
TPSA : 51.8 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 : Yes
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.72 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 6.4 mg/ml ; 0.0374 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0268 mg/ml ; 0.000157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 1159818-79-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1159818-79-7 ]

* 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 [ 1159818-79-7 ]

[ 1159818-79-7 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate In 1,4-dioxane; water at 110℃; Sealed tube; 7 Intermediate 3: 2-phenylpyridin-4-amine General procedure: 2-Bromopyridin-4-amine (150 mg, 0.86 mmol), 11 phenylboronic acid (211.4 mg, 1.73 mmol) and [1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) (42.46 mg, 0.054 mmol) were suspended in a mixture of 12 Cs2CO3 2M in 13 water (1.3 mL, 2.60 mmol) and 6.5 mL of 14 1,4-Dioxane. The reaction mixture was degassed and the vial was sealed and heated at 110°C overnight. The reaction was quenched with 15 NaOH 1 M and extracted two times with ethyl acetate. The organic layer was washed (NaHCO3 saturated and Brine), dried with sodium sulphate and concentrated under vacuum. The crude was purified by CombiFlash column chromatography (Cyclohexane: Ethyl Acetate) to obtain the 16 amine derivative (91.2 mg, 61.8%). 1H-NMR (400 MHz, DMSO-d6): δ = 8.08 (d, 1 H), 7.90 (d, 2H), 7.44 (t, 2H), 7.37 (t, 1 H), 6.99 (d, 1 H), 6.45 (dd, 1 H), 6.07 (s, 2H). HPLC-MS: Rt 3.014; m/z 170.9 (MH+).
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