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[ CAS No. 128071-79-4 ] {[proInfo.proName]}

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Chemical Structure| 128071-79-4
Chemical Structure| 128071-79-4
Structure of 128071-79-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 128071-79-4 ]

CAS No. :128071-79-4 MDL No. :MFCD09839278
Formula : C6H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :YRLGBXZZABNBNL-UHFFFAOYSA-N
M.W : 190.01 Pubchem ID :22888280
Synonyms :

Calculated chemistry of [ 128071-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.86
TPSA : 12.89 ?2

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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.38

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 : 0.196 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.07 mg/ml ; 0.00562 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.054 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 128071-79-4 ]

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 [ 128071-79-4 ]

* 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 [ 128071-79-4 ]

[ 128071-79-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1166829-70-4 ]
  • [ 128071-79-4 ]
  • ethyl 2-(4-(2-fluoro-3-methylpyridin-4-yl)cyclohex-3-en-1-yl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 100℃;Inert atmosphere; Sealed tube; To a reaction flask containing a solution of ethyl 2-(4-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)cyclohex-3-en-l-yl)acetate (5.93 g, 20.17 mmol) in Dioxane (120 mL) were added 4-bromo-2-fluoro-3-methylpyridine (3.72 g, 19.58 mmol), Water (40.0 mL) and Na2C03 (8.30 g, 78 mmol). After the mixture was degassed with Ar for 10 min, Pd(Ph3P)4 (1.131 g, 0.979 mmol) was added. The flask was sealed and the mixture was heated to 100 C over night. The reaction mixture was cooled down and diluted with EtOAc and water, plus sonication to break up solids, then transferred to a separation funnel. The layers were separated and the aqueous layer was extracted once more with EtOAc. The organic layers were combined, washed with brine, dried over anhyd Na2S04, filtered and concentrated in vacuo to afford a white precipitate in a pale gold residue. The extract was purified via silica gel flash column chromatography, eluting with 0-25% ethyl acetate in hexane to give (0534) Intermediate 27B (gold pale oil, 5.01 g, 17.72 mmol, 91% yield). LC-MS Anal. Calc'd for C16H20FNO2 277.15, found [M+H] 278.1. Tr = 1.02 min (Method A). NMR (400MHz, chloroform-d) δ 7.94 (d, J=5.0 Hz, 1H), 6.89 (dd, J=5.1, 0.9 Hz, 1H), 5.79 - 5.49 (m, 1H), 4.18 (q, J=7.1 Hz, 2H), 2.55 - 2.28 (m, 4H), 2.26 - 2.11 (m, 5H), 2.00 - 1.86 (m, 2H), 1.55 - 1.41 (m, 1H), 1.29 (t, J=7.2 Hz, 3H).
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; ;