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[ CAS No. 65868-63-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 65868-63-5
Chemical Structure| 65868-63-5
Structure of 65868-63-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 65868-63-5 ]

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Product Details of [ 65868-63-5 ]

CAS No. :65868-63-5 MDL No. :MFCD00457120
Formula : C10H19BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PSELCIMQRLODQE-UHFFFAOYSA-N
M.W : 251.16 Pubchem ID :11550568
Synonyms :

Calculated chemistry of [ 65868-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.38
TPSA : 26.3 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.93
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.454 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.208 mg/ml ; 0.000829 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.0548 mg/ml ; 0.000218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.54

Safety of [ 65868-63-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 65868-63-5 ]

* 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 [ 65868-63-5 ]

[ 65868-63-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 671802-00-9 ]
  • [ 65868-63-5 ]
YieldReaction ConditionsOperation in experiment
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 2h; To a solution of fe/f-butyl 3-(2-hydroxyethoxy)propanoate (500.0 mg, 2.63 mmol) in DCM (2 ml_) were added CBr4 (1395 mg, 4.21 mmol) and PPh3 (965 mg, 3.68 mmol) at 0 C. The mixture was stirred at room temperature for 2 h. The resulting mixture was concentrated under reduced pressure and the residue was purified by silica gel column chromatography, eluting with a gradient 1 % - 15% of ethyl acetate in petroleum ether. The fractions containing the desired product were combined and concentrated to afford tert- butyl 6-bromohexanoate. Thus prepared, a solution of tert-butyl 6-bromohexanoate (5 g, 19.91 mmol) in acetonitrile (10 ml) was treated with trimethylamine (13.56 ml, 59.7 mmol) and the resulting solution was heated at 50 C overnight. The solution was concentrated to give lnt-4ba. LC/MS: M+= 230.3.
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