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[ CAS No. 949892-14-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 949892-14-2
Chemical Structure| 949892-14-2
Structure of 949892-14-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 949892-14-2 ]

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Product Details of [ 949892-14-2 ]

CAS No. :949892-14-2 MDL No. :MFCD18732769
Formula : C14H18BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMESVFJGKMPJPM-UHFFFAOYSA-N
M.W : 259.11 Pubchem ID :68929100
Synonyms :

Calculated chemistry of [ 949892-14-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.12
TPSA : 51.48 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.73
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.169 mg/ml ; 0.000651 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.121 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0158 mg/ml ; 0.0000611 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.01

Safety of [ 949892-14-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 949892-14-2 ]

* 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 [ 949892-14-2 ]

[ 949892-14-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 120315-65-3 ]
  • [ 73183-34-3 ]
  • [ 949892-14-2 ]
YieldReaction ConditionsOperation in experiment
100% With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; at 90℃; for 3h;Inert atmosphere; A mixture of <strong>[120315-65-3]4-bromo-3-methoxybenzonitrile</strong>(lg, 4.72 mmol), 4,4,4',4',5,5,5',5'- octamethyl-2,2'-bi(l,3,2-dioxaborolane) (1.796 g, 7.07 mmol), K3P04 (1.157 g, 11.79 mmol) and PdCl2(dppf) CH2C12 adduct (0.207 g, 0.283 mmol) in dioxane (12 mL) was degassed and then heated at 90 °C for 3 h. The reaction was cooled to rt and was filtered through a pad of CELITE®. The solvent was removed. Normal phase chromatography afforded X-lb as brown oil (1.7 g, 5.76 mmol, 100percent). LC-MS (ESI) of the boronic acid m/z: 178.0 [M+H]+.
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 100℃; for 19h;Inert atmosphere; Intermediate S: 3-Methoxy-4-(4,4,5,5-tetramethyl-ri ,3,21dioxaborolan-2ylbenzonitrile 4-Bromo-3-methoxy-benzonitrile (300 mg, 1.4 mmol) was dissolved in dioxane (2.5 mL) and the solution was flushed with argon. Bis-pinacolatodiboron (719 mg, 2.8mmol), Pd(dppf)CI2 (58 mg, 0.07 mmol) and KOAc (417 mg, 4.2 mmol) were added and the reaction mixture was heated to 100 °C and stirred at this temperature for 19 h. It was then allowed to cool to rt and diluted with EtOAc. The organic phase was washed with brine, dried (Na2S04) and concentrated. The residual crude product was purified by flash chromatography (25g silica gel cartridge, hexanes/EtOAc, 100:0? 60:40) to give the title compound as a white solid; H-NMR (DMSO-c 6, 400 MHz) delta ppm 7.68 (d, 1 H), 7.42 (s, 1 H), 7.39 (d, 1 H), 3.82 (s, 3H), 1.32 (s, 12H).
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