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[ CAS No. 6938-66-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6938-66-5
Chemical Structure| 6938-66-5
Structure of 6938-66-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6938-66-5 ]

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Product Details of [ 6938-66-5 ]

CAS No. :6938-66-5 MDL No. :MFCD00013543
Formula : C22H45Br Boiling Point : -
Linear Structure Formula :CH3(CH2)21Br InChI Key :QYOXLKAKUAASNA-UHFFFAOYSA-N
M.W : 389.50 Pubchem ID :81355
Synonyms :

Calculated chemistry of [ 6938-66-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 20
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.74
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : 0.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.26
Log Po/w (XLOGP3) : 12.47
Log Po/w (WLOGP) : 9.2
Log Po/w (MLOGP) : 7.23
Log Po/w (SILICOS-IT) : 9.46
Consensus Log Po/w : 8.92

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.79
Solubility : 0.00000063 mg/ml ; 0.0000000016 mol/l
Class : Poorly soluble
Log S (Ali) : -12.49
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -9.55
Solubility : 0.00000011 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.89

Safety of [ 6938-66-5 ]

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 [ 6938-66-5 ]

* 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 [ 6938-66-5 ]

[ 6938-66-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6938-66-5 ]
  • [ 605-32-3 ]
  • [ 1430074-47-7 ]
  • 2
  • [ 6938-66-5 ]
  • [ 403-01-0 ]
  • C30H51FO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% To <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (850 mg) and potassium carbonate (3.5 g), 1,3-dimethyl-2-imidazolidinone(10 mL) was added, and the mixture was stirred at 70°C for 15 minutes. 1-Bromodocosane (2.1 g) was addedthereto, and the mixture was stirred at 70°C for 13 hours. Water (200 mL) was added to the reaction liquid, the solutionwas stirred, then the precipitate was collected by suction filtration and washed with acetonitrile (100 mL) to obtain thecompound represented by E39 (2.2 g, percent yield: 93percent). 1H NMR (500 MHz, CDCl3) delta 7.79 (1 H,br d J = 8.6 Hz), 7.73 (1 H, dd J = 11.7, 2.0 Hz), 6.96 (1 H, t J = 8.3Hz), 4.08 (2 H, t J = 6.6 Hz), 3.89 (3 H, s), 1.84 (2 H, m), 1.47 (2 H, m), 1.19-1.37 (36 H, br), 0.88 (3 H,t J = 7.0 Hz).
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