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[ CAS No. 399-31-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 399-31-5
Chemical Structure| 399-31-5
Structure of 399-31-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 399-31-5 ]

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Product Details of [ 399-31-5 ]

CAS No. :399-31-5 MDL No. :MFCD00000315
Formula : C8H8FNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AUZPZBPZWHEIDY-UHFFFAOYSA-N
M.W : 153.15 Pubchem ID :67860
Synonyms :

Calculated chemistry of [ 399-31-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.71
TPSA : 29.1 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 2.99 mg/ml ; 0.0195 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 8.99 mg/ml ; 0.0587 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.137 mg/ml ; 0.000897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 399-31-5 ]

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 [ 399-31-5 ]

* 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 [ 399-31-5 ]

[ 399-31-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 399-31-5 ]
  • [ 349-71-3 ]
YieldReaction ConditionsOperation in experiment
With chlorosulfonic acid; at 70℃; for 4h; General procedure: In a round bottom flask equipped with a stir-bar was addedchlorosulfonic acid (0.13 mol) in a drop wise fashion in respective N-phenylacetamide 9(a-d) (0.025 mol) at 0C. The resulted reactionmixturewas heated to the appropriate temperature and the stirringwas continued until the gas evolution ceased almost completely (25C/2 h for 9a; 70C/3.5 h for 9b; 70C/4 h for 9c; 25C/2 h for 9d). Then the reaction mixture was cooled and poured on crushedice in a beaker with vigorous shaking in order to make free the adhered sulfonyl chlorides on the walls of the beaker and then aqueous phase was discarded. After washing the solid with ice-cold water several times, the respective crude 4-acetylamino benzenesulfonylchloride derivatives 10(a-d) (75-85% yield) was separated, dried and used directly in the next steps.
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