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[ CAS No. 858116-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 858116-66-2
Chemical Structure| 858116-66-2
Structure of 858116-66-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 858116-66-2 ]

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Product Details of [ 858116-66-2 ]

CAS No. :858116-66-2 MDL No. :MFCD08688597
Formula : C16H25BrN2Si Boiling Point : No data available
Linear Structure Formula :- InChI Key :UJUSITKTVXDVLQ-UHFFFAOYSA-N
M.W : 353.37 Pubchem ID :24229223
Synonyms :

Calculated chemistry of [ 858116-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.56
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.02
TPSA : 17.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.87
Log Po/w (XLOGP3) : 6.37
Log Po/w (WLOGP) : 5.82
Log Po/w (MLOGP) : 4.18
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 4.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.11
Solubility : 0.000272 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble
Log S (Ali) : -6.54
Solubility : 0.000103 mg/ml ; 0.000000291 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.47
Solubility : 0.0012 mg/ml ; 0.0000034 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.57

Safety of [ 858116-66-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 858116-66-2 ]

* 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 [ 858116-66-2 ]

[ 858116-66-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 858116-66-2 ]
  • [ 145901-11-7 ]
  • [ 1342811-69-1 ]
YieldReaction ConditionsOperation in experiment
6% With palladium diacetate; sodium t-butanolate; XPhos; In 1,4-dioxane; at 110℃;Inert atmosphere; An oven dried schlenk flask was evacuated with vacuum and back filled with argon gas. The procedure was repeated for 3-4 times and cooled to room temperature. The dioxane (3 ml) was introduced with syringe and degassed for 20 min with argon gas balloon. Then, the XPhos (80 mg, 0.168mmol), Pd(OAc)2 (12mg, 0.056 mmol) were added together and heated at 110 C for 1minute. The reaction mixtures become clear red color solution. Then, the amine derivative 5 (75 mg, 0.56 mmol), 5-bromo-1-(triisopropylsilyl)-1H-pyrrolo[2,3-b]pyridine (200 mg, 0.56 mmol) and sodium tert-butoxide (160 mg, 1.68 mmol) were added together under argon atmosphere and the reaction mixture was heated at 110 C for 1h. The reaction mixture was poured in EtOAc (200 ml). The organic phase was washed with water, brine, and dried over Na2SO4. The solvent was removed and the residue was purified on silica gel column chromatography (20:80 EtOAc: Hept) to give compound 44a (17mg, 6%). 1H-NMR (400 MHz, CDCl3): delta = 8.37 (d, J = 2.0Hz, 1H), 8.04 (d, J = 2.4Hz, 1H), 7.75 (d, J = 8.4Hz, 1H), 7.32 (d, J = 3.2Hz, 1H), 7.01 (s, 1H), 6.96 (brs, 1H), 6.59 (d, J = 8.4 Hz, 1H) 6.52 (d, J = 3.6Hz, 1H) 6.41(brs, 1H), 6.37(dd, J = 1.6Hz, J=3.2Hz, 1H), 1.90 (m 3H), 1.16 (d, J = 7.6Hz, 18H).
  • 2
  • [ 858116-66-2 ]
  • [ 145901-11-7 ]
  • [ 1342948-92-8 ]
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