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[ CAS No. 73852-88-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73852-88-7
Chemical Structure| 73852-88-7
Structure of 73852-88-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73852-88-7 ]

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Product Details of [ 73852-88-7 ]

CAS No. :73852-88-7 MDL No. :MFCD09953499
Formula : C12H16BIO2 Boiling Point : No data available
Linear Structure Formula :BO2(C(CH3)2)2(C6H4I) InChI Key :ACCWXFPZHMACEN-UHFFFAOYSA-N
M.W : 329.97 Pubchem ID :11461654
Synonyms :

Calculated chemistry of [ 73852-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.63
TPSA : 18.46 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0151 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble
Log S (Ali) : -3.63
Solubility : 0.0768 mg/ml ; 0.000233 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00398 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.15

Safety of [ 73852-88-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 73852-88-7 ]

* 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 [ 73852-88-7 ]

[ 73852-88-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6018-89-9 ]
  • [ 15761-39-4 ]
  • [ 73852-88-7 ]
  • 1-(tert-butyl) 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidine-1,2-dicarboxylate [ No CAS ]
  • [ 480424-70-2 ]
  • 2
  • [ 811-68-7 ]
  • [ 73852-88-7 ]
  • [ 1005206-25-6 ]
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Technical Information

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