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[ CAS No. 6621-59-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6621-59-6
Chemical Structure| 6621-59-6
Structure of 6621-59-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6621-59-6 ]

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Product Details of [ 6621-59-6 ]

CAS No. :6621-59-6 MDL No. :MFCD00013834
Formula : C6H10BrN Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 176.05 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 6621-59-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.58
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.99 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.39 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.255 mg/ml ; 0.00145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 6621-59-6 ]

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 [ 6621-59-6 ]

* 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 [ 6621-59-6 ]

[ 6621-59-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 109-69-3 ]
  • [ 6621-59-6 ]
  • [ 2920-38-9 ]
  • [ 37909-95-8 ]
  • trans-4-butyl-1-(5-cyanopentyl)-4-phenylcyclohexa-2,5-dienecarbonitrile [ No CAS ]
  • cis-4-butyl-1-(5-cyanopentyl)-4-phenylcyclohexa-2,5-dienecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
10%Spectr. General procedure: To a suspension of the DA 12- sodium salt, butyl chloride or cyclohexyl bromide (1 equiv.) was added dropwise at -40 C and the reaction mixture was kept at the same conditions for 40÷60 min. Afterwards required alkyl bromide (1.1÷1.4 equiv.) was added (Table 1, entries 2÷5) and reaction mixture was treated as described above for dienone 2.
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