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[ CAS No. 216309-28-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 216309-28-3
Chemical Structure| 216309-28-3
Structure of 216309-28-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 216309-28-3 ]

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Product Details of [ 216309-28-3 ]

CAS No. :216309-28-3 MDL No. :MFCD09258881
Formula : C9H12N2Si Boiling Point : No data available
Linear Structure Formula :- InChI Key :BESYUGWNHQDZIK-UHFFFAOYSA-N
M.W : 176.29 Pubchem ID :15349669
Synonyms :

Calculated chemistry of [ 216309-28-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.26
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.27 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.46 mg/ml ; 0.00261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.177 mg/ml ; 0.001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 216309-28-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 216309-28-3 ]

* 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 [ 216309-28-3 ]

[ 216309-28-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 280-57-9 ]
  • [ 216309-28-3 ]
  • [ 211308-79-1 ]
  • [ 664991-71-3 ]
YieldReaction ConditionsOperation in experiment
35% bis-triphenylphosphine-palladium(II) chloride; In DMF (N,N-dimethyl-formamide); at 110℃; for 16h;Heating / reflux; [5-METHYL-3-PYRIMIDIN-5-YL-2- (TRIMETHYLSILYL)-LH-PYRROLOF2, 3-B1PYRIDINE] A mixture of [3-IODO-5-METHYLPYRIDIN-2-AMINE] (2.0 g, 8.64 [MMOL),] bis (triphenylphosphine) palladium (II) chloride [(0. 48] g, 0.58 mmol), [1,] 4-diazabicyclo (2,2, 2) octane (1.66 g, 14.8 [MMOL), 5-[(TRIMETHYLSILYL) ETHYNYL] PYRIMIDINE] (1.97 g, 11.2 mmol) and N, N-dimethylformamide (10 ml) was heated to [110 C] for 16 h. The reaction mixture was evaporated and the crude product was purified by column chromatography (silica gel, ethyl acetate-heptane gradient from 0: 100 to 100: 0) to yield the subtitle compound (0.86 g, 35%). 1H-NMR (400 MHz, DMSO-d6) : [8] 11.75 (s, 1H), 9.40 (s, 1H), 8.83 (s, 2H), 8.16 (d, [J] 1. 7 Hz, 1H), 7.64-7. 62 (m, [1H),] 2.34 (s, 3H), 0.44 (s, 9H). APCI-MS m/z: 283.2 [[MH+].]
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