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[ CAS No. 1206631-87-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1206631-87-9
Chemical Structure| 1206631-87-9
Chemical Structure| 1206631-87-9
Structure of 1206631-87-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1206631-87-9 ]

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Product Details of [ 1206631-87-9 ]

CAS No. :1206631-87-9 MDL No. :N/A
Formula : C9H8ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WBYZDWWQWYDDKZ-UHFFFAOYSA-N
M.W : 202.61 Pubchem ID :101507854
Synonyms :

Calculated chemistry of [ 1206631-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.37
TPSA : 26.3 Ų

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.195 mg/ml ; 0.000963 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.189 mg/ml ; 0.000934 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0765 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 1206631-87-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1760
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206631-87-9 ]

* 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 [ 1206631-87-9 ]

[ 1206631-87-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 52449-43-1 ]
  • [ 1206631-87-9 ]
  • 2
  • [ 196929-85-8 ]
  • [ 1206631-87-9 ]
  • (Rs,2R,3R)-2-(4-chlorophenyl)-2-fluoro-3-(1,1-dimethylethylsulfinamido)-3-phenylpropionic acid methyl ester [ No CAS ]
  • C20H23ClFNO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With N,N,N,N,-tetramethylethylenediamine; lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; diastereoselective reaction;
  • 3
  • [ 196929-85-8 ]
  • [ 1206631-87-9 ]
  • (Rs,2R,3R)-2-(4-chlorophenyl)-2-fluoro-3-(1,1-dimethylethylsulfinamido)-3-phenylpropionic acid methyl ester [ No CAS ]
  • C20H23ClFNO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
82 % de With sodium t-butanolate In tetrahydrofuran at 10℃; for 0.5h; Inert atmosphere; Overall yield = 74 %; Overall yield = 304 mg; 4 Example 4 At 10 °C, tBuONa (1.0 mmol, 1.0 M in THF) was added dropwise to a solution of methyl a- (p-chlorophenyl) fluoroacetate (282 mg, 1.4 mmol), imine of formula (3a) ) And 3 ml of dry THF, the reaction was purged with nitrogen. After the addition was completed, the reaction was continued for 0.5 hours at low temperature, and the reaction was terminated by the addition of 4 ml of water. The reaction was then transferred to a separatory funnel and extracted with ethyl acetate (10 ml X 3). After the organic phase is dried over anhydrous sodium sulfate, the solvent is removed under reduced pressure. Flash column chromatography with ethyl acetate / petroleum ether (1: 2) gave product 4d in 74% yield (304 mg), dr 91: 9.
  • 4
  • 2-(4-chlorophenyl)-2-fluoro-N-methyl-N-(methylsulfonyl)acetamide [ No CAS ]
  • [ 124-41-4 ]
  • [ 1206631-87-9 ]
YieldReaction ConditionsOperation in experiment
80% In methanol at 0 - 20℃; for 3h;
  • 5
  • [ 1333483-16-1 ]
  • [ 1206631-87-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Selectfluor; water / acetonitrile / 3 h / 60 °C / Schlenk technique; Inert atmosphere 2: methanol / 3 h / 0 - 20 °C
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