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[ CAS No. 17857-14-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17857-14-6
Chemical Structure| 17857-14-6
Structure of 17857-14-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17857-14-6 ]

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Product Details of [ 17857-14-6 ]

CAS No. :17857-14-6 MDL No. :MFCD00274196
Formula : C22H22BrO2P Boiling Point : -
Linear Structure Formula :Br(C6H5)3P(CH2)3COOH InChI Key :NKVJKVMGJABKHV-UHFFFAOYSA-N
M.W : 429.29 Pubchem ID :10717451
Synonyms :

Calculated chemistry of [ 17857-14-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 116.13
TPSA : 50.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.59
Log Po/w (XLOGP3) : 5.45
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 5.13
Log Po/w (SILICOS-IT) : 4.77
Consensus Log Po/w : 2.92

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.99
Solubility : 0.000444 mg/ml ; 0.00000103 mol/l
Class : Moderately soluble
Log S (Ali) : -6.28
Solubility : 0.000228 mg/ml ; 0.00000053 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.09
Solubility : 0.00000346 mg/ml ; 0.0000000081 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.48

Safety of [ 17857-14-6 ]

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 [ 17857-14-6 ]

* 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 [ 17857-14-6 ]

[ 17857-14-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 107-75-5 ]
  • [ 17857-14-6 ]
  • (Z)-11-hydroxy-7,11-dimethyldodec-4-enoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% General procedure: Under an atmosphere of argon, the carboxyalkyl triphenyl phosphonium bromide (2.0 equiv) is dissolved in anhydrous THF (0.6 M) The suspension is cooled to 0 C and KOt-Bu (powder or 1 M in THF; 4.0 equiv) is added dropwise. After 30 min of stirring at room temperature, a solution of the aldehyde (1.0 equiv) in anhydrous THF (2 M) is added dropwise at 0 C. The reaction is stirred at room temperature and after the aldehyde is consumed, the mixture is quenched with 1 M aq. HCl solution (20 mL), extracted with Et2O (3 30 mL) and washed with H2O (2 60 mL). The combined organic layers are washed with brine, dried over anhydrous Na2SO4, filtered and the solvent is removed under reduced pressure. The residue is purified on silica gel to yield the title compound.
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