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[ CAS No. 395083-14-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 395083-14-4
Chemical Structure| 395083-14-4
Structure of 395083-14-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 395083-14-4 ]

CAS No. :395083-14-4 MDL No. :MFCD11052654
Formula : C3H5BF3K Boiling Point : -
Linear Structure Formula :- InChI Key :QKBZHQPFHGKCOX-UHFFFAOYSA-N
M.W : 147.98 Pubchem ID :23670158
Synonyms :

Calculated chemistry of [ 395083-14-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 24.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.21
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 1.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.286 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.194 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.36 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 395083-14-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 395083-14-4 ]

* 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 [ 395083-14-4 ]

[ 395083-14-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 395083-14-4 ]
  • [ 1228829-43-3 ]
  • [ 1610416-89-1 ]
YieldReaction ConditionsOperation in experiment
91% With potassium phosphate; palladium diacetate; ruphos In toluene at 110℃; Inert atmosphere; 34.A Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile j008601 Step A: Preparation of 5-formyl-2-(prop-1-en-2-yl)benzonitrile: Charged a thick walled glass pressure vessel with 2-bromo-5-formylbenzonitrile (Preparation A, Step A, 1.0 g, 4.8 mmol) and anhydrous toluene (20 mE). To this was added potassium isopropenyltrifluoroborate (2.82 g, 19.0 mmol), Pd(OAc)2 (0.053 g, 0.29 mmol), and dicyclohexyl(2’,6’- diisopropoxy-[1,1’-biphenylj-2-yl)phosphine (0.22 g, 0.48 mmol), followed by K3P04 (3.0 g, 14 mmol), and water (5 mL). Sparged with Ar gas for 5-10 minutes. Heated to 110 °C overnight. After cooling to ambient temperature, the mixture was transferred to a separatory funnel with EtOAc (30 mL) and water (30 mE). Separated phases. Washed organic phase with brine (30 mL), dried (MgSO4), filtered, and concentrated. The crude material was purified by Biotage Flash 40 silica gel chromatography, eluting with a gradient of 1 0%-20% EtOAc/hexanes. Yield: 756 mg (9 1%).
  • 2
  • [ 173435-41-1 ]
  • [ 395083-14-4 ]
  • [ 1889268-12-5 ]
YieldReaction ConditionsOperation in experiment
77% With palladium diacetate; caesium carbonate; triphenylphosphine In tetrahydrofuran; water for 16h; Reflux; Inert atmosphere; 4 Methyl 3-amino-2-isopropenylisonicotinate Methyl 3-amino-2-isopropenylisonicotinate A mixture of methyl 3-amino-2-chloroisonicotinate (3.0 g, 16.1 mmol), potassium isopropenyltrifluoroborate (2.35 g, 16.1 mmol), cesium carbonate (11.6 g, 35.5 mmol), triphenylphosphine (210 mg) and palladium acetate (150 mg) in THF/H2O (50 mL, v/v=5/1) was heated to reflux 16 h under N2 atmosphere. The mixture was extracted with EtOAc (30 mL*3). The combined organic layers were dried over sodium sulfate and concentrated to dryness. The residue was purified by chromatography on silica gel (EtOAc:PE=1:4) to give the titled compound (2.40 g, 77%) as yellow solids.
  • 3
  • [ 137832-56-5 ]
  • [ 395083-14-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
89% Stage #1: methyl 4-amino-5-iodo-2-methoxybenzoate; potassium isopropenyltrifluoroborane With caesium carbonate In 1,4-dioxane; water for 0.166667h; Inert atmosphere; Sealed tube; Stage #2: With tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 120℃; for 12h; Inert atmosphere; Sealed tube;
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