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[ CAS No. 27973-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27973-29-1
Chemical Structure| 27973-29-1
Structure of 27973-29-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27973-29-1 ]

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Product Details of [ 27973-29-1 ]

CAS No. :27973-29-1 MDL No. :MFCD09263746
Formula : C16H8Br2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JRCJYPMNBNNCFE-UHFFFAOYSA-N
M.W : 360.04 Pubchem ID :176470
Synonyms :

Calculated chemistry of [ 27973-29-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.55
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 6.41
Log Po/w (WLOGP) : 6.11
Log Po/w (MLOGP) : 5.9
Log Po/w (SILICOS-IT) : 6.08
Consensus Log Po/w : 5.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.77
Solubility : 0.0000614 mg/ml ; 0.00000017 mol/l
Class : Poorly soluble
Log S (Ali) : -6.2
Solubility : 0.000226 mg/ml ; 0.000000627 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.24
Solubility : 0.00000207 mg/ml ; 0.0000000057 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.53

Safety of [ 27973-29-1 ]

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 [ 27973-29-1 ]

* 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 [ 27973-29-1 ]

[ 27973-29-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 27973-29-1 ]
  • [ 19616-28-5 ]
  • N,N,N',N'-tetrakis-(2,4-dimethylphenyl)pyrene-1,6-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With tri-tert-butyl phosphine; palladium diacetate; sodium t-butanolate; In 5,5-dimethyl-1,3-cyclohexadiene; toluene; for 12h;Inert atmosphere; Reflux; 19.08 g (0.053 mol) of 1 ,6-dibromopyrene and 27.0 g (0.12 mol) of N-(2,4- dimethylphenyl)-2,4-dimethylphenylamine (Miguel Angel Chem Taiwan) are dissolved in 500 ml of xylene and degassed. 0.15 ml (0.66 mmol / 1 M soln. in toluene) of tri-tert-butylphosphine, 15.61 g (0.162 mol) of NaOtBu and 89.44 mg (0.398 mmol) of Pd(OAc)2 are added, and the mixture is degassed again and heated under reflux for 12 h. When the reaction is complete, the warm mixture is filtered through aluminium oxide B (activity grade 1), washed with water, dried and evaporated. The residue is purified by Soxhlet extraction with toluene / heptane (1 :1) and crystallised from toluene. The content of product according to HPLC is 98percent with an overall yield of 14.8 g (43percent).
  • 2
  • [ 1036378-83-2 ]
  • [ 27973-29-1 ]
  • 1-([1,1':3',1''-terphenyl]-5'-yl)-6-bromopyrene [ No CAS ]
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