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[ CAS No. 77771-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 77771-03-0
Chemical Structure| 77771-03-0
Structure of 77771-03-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 77771-03-0 ]

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Product Citations

Product Details of [ 77771-03-0 ]

CAS No. :77771-03-0 MDL No. :MFCD00143093
Formula : C7H6BrFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :HNVVROFWONXXGO-UHFFFAOYSA-N
M.W : 205.02 Pubchem ID :2773351
Synonyms :

Calculated chemistry of [ 77771-03-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.467 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 2.73 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0887 mg/ml ; 0.000433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 77771-03-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 77771-03-0 ]

* 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 [ 77771-03-0 ]

[ 77771-03-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 206551-41-9 ]
  • [ 82702-31-6 ]
  • [ 77771-03-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium borohydrid;aluminium trichloride; In diethylene glycol dimethyl ether; EXAMPLE 3 STR11 4-Fluoro-3-bromo-benzyl alcohol from <strong>[206551-41-9]fluorobromobenzoic acid methyl ester</strong>: First 3.8 g (0.1 mole) of sodium borohydride and then 4.5 g (0.033 mole) of aluminum chloride were added in portions to a solution of 23.3 g (0.1 mole) of 4-fluoro-3-bromobenzoic acid methyl ester in 50 ml of diglyme at 5° C. The mixture was subsequently stirred, without cooling, until the exothermic reaction had ended (a rise in temperature up to about 50° C.) and the reaction was then allowed to go to completion in the course of 1 hour at 100° C. The reaction solution was then poured onto a mixture of 125 ml of icewater and 12 ml of concentrated hydrochloric acid and the benzyl alcohol which had separated out was separated off and distilled in vacuo. 18.7 g (91percent of theory) of 4-fluoro-3-bromobenzyl alcohol were obtained in this manner as a colorless oil with a boiling point of 65° to 70° C. (0.1 mbar).
  • 2
  • [ 77771-03-0 ]
  • [ 501420-63-9 ]
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