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[ CAS No. 1034-49-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1034-49-7
Chemical Structure| 1034-49-7
Structure of 1034-49-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1034-49-7 ]

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Product Details of [ 1034-49-7 ]

CAS No. :1034-49-7 MDL No. :MFCD00011864
Formula : C19H17Br2P Boiling Point : -
Linear Structure Formula :[BrCH2P(C6H5)3]Br InChI Key :YFTMLUSIDVFTKU-UHFFFAOYSA-M
M.W : 436.12 Pubchem ID :2733422
Synonyms :

Calculated chemistry of [ 1034-49-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.81
TPSA : 13.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.34
Log Po/w (XLOGP3) : 5.23
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 6.07
Log Po/w (SILICOS-IT) : 5.26
Consensus Log Po/w : 3.65

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.18
Solubility : 0.000288 mg/ml ; 0.00000066 mol/l
Class : Poorly soluble
Log S (Ali) : -5.26
Solubility : 0.00238 mg/ml ; 0.00000545 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.76
Solubility : 0.000000761 mg/ml ; 0.0000000018 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.69

Safety of [ 1034-49-7 ]

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

Application In Synthesis of [ 1034-49-7 ]

* 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 [ 1034-49-7 ]

[ 1034-49-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1034-49-7 ]
  • [ 110677-45-7 ]
  • [ 262861-81-4 ]
YieldReaction ConditionsOperation in experiment
41% t-BuOK (4 equiv) was allowed to dissolve in dried THF (2 ml/mmol) under argon and the solution was cooled to 78 C. After 20 min, 1.6 equiv of (bromomethyl)triphenylphosphonium bromide was added portionwise and stirring under argon continued for 2 h. Then a solution of aldehyde 8 (2.47 mmol) or 9 (0.74 mmol) in dried THF (2 ml/mmol) was slowly added dropwise and stirring continued for 1 h at 78 C and 20 h at rt. The solution was mixed with the same volume of NH4Cl (aq), acidified with 2 M HCl (aq) and extracted with ethyl acetate (350 ml). The organic layer was dried over Na2SO4, filtered and the solvent was evaporated in vacuo. Purification of the residue by chromatography on a SiO2 column (20% CHCl3 in hexanes) gave the title compound 7a (510 mg), 77%, (yellow solid) or 7b (80 mg, 41%, light-yellow crystalline solid; after chromatography the semi-solid oil was dissolved in hot hexanes, the solution was allowed to reach RT, filtered and concentrated under vacuum).
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