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[ CAS No. 1012084-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1012084-53-5
Chemical Structure| 1012084-53-5
Structure of 1012084-53-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1012084-53-5 ]

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Product Details of [ 1012084-53-5 ]

CAS No. :1012084-53-5 MDL No. :MFCD11040265
Formula : C5H3BrFNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SLLINPJLHURFNX-UHFFFAOYSA-N
M.W : 191.99 Pubchem ID :20111865
Synonyms :

Calculated chemistry of [ 1012084-53-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.92
TPSA : 33.12 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.548 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 2.27 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.5 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1012084-53-5 ]

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

Application In Synthesis of [ 1012084-53-5 ]

* 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 [ 1012084-53-5 ]

[ 1012084-53-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1012084-53-5 ]
  • [ 161511-85-9 ]
  • C14H18BrFN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; toluene; at 0 - 40℃; for 12h;Inert atmosphere; To a mixture of the N-Boc protected alcohol (S)-1 (0.70 g, 3.7 mmol), 5-Bromo-2-fluoropyridin-3-ol (0.71 g, 3.7 mmol), and Ph3P (1.10 g, 4.2mmol) in anhydrous THF (70 mL) was added DEAD (2 mL of 40% solution in toluene) dropwise at 0 C under nitrogen atmosphere. After stirring for 12 hours at 40 C, the solvent was removed under reduced pressure. The residue was purified by column chromatography on silica gel using a gradient of hexane-ethyl acetate (10:1 to 5:1) as the eluent to give the product (S)-24 (1.05 g) as a white solid. Yield: 79%. ‘H NMR (CDC13, 400 MHz): ? 7.80 (t, 1H, J= 2.0 Hz), 7.48 (dd, 1H, J= 8.8, 2.0 Hz), 4.52 (m, 1H), 4.42 (m, 1H), 4.15 (dd, 1H, J= 10.4, 2.4 Hz), 3.88 (t, 2H, J= 10.4, 2.4 Hz), 2.34 (m, 2H), 1.42 (s, 9H).
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