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[ CAS No. 401-55-8 ] {[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+
Chemical Structure| 401-55-8
Chemical Structure| 401-55-8
Structure of 401-55-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 401-55-8 ]

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Product Details of [ 401-55-8 ]

CAS No. :401-55-8 MDL No. :MFCD00042095
Formula : C4H6BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ULNDTPIRBQGESN-UHFFFAOYSA-N
M.W : 184.99 Pubchem ID :2733407
Synonyms :

Calculated chemistry of [ 401-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.55
TPSA : 26.3 ?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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.63 mg/ml ; 0.025 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 6.68 mg/ml ; 0.0361 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.31 mg/ml ; 0.0287 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 401-55-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P370+P378-P403+P233-P501 UN#:2810
Hazard Statements:H227-H301+H311+H331-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 401-55-8 ]

* 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 [ 401-55-8 ]

[ 401-55-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 401-55-8 ]
  • [ 16935-34-5 ]
  • fluoro-(4-isopropyl-2,5-dioxo-imidazolidin-1-yl)-acetic acid ethyl ester [ No CAS ]
  • 2
  • [ 401-55-8 ]
  • [ 20651-67-6 ]
  • [ 128839-62-3 ]
  • 3
  • [ 6086-21-1 ]
  • [ 401-55-8 ]
  • ethyl 2-fluoro-2-(1-methyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With sulfur; sodium dithionite; In 1,2-dichloro-ethane; at 80℃; for 24h;Sealed tube; Add 1-methyltriazole (0.4 mmol) to an oven-dried 15 mL sealed tube equipped with a magnetic stirrer with a magnetic stir bar,Sulfur powder (S8) (0.8mmol),Ethyl bromofluoroacetate (1.0 mmol),Under Na2S2O4 (0.8 mmol) as a catalyst,The solvent was stirred in a solution of 1,2-dichloroethane (DCE) (2.0 mL) at 80 ° C for 24 hours. After the reaction,The reaction mixture was cooled to room temperature and the mixture was extracted with dichloromethane.The combined organic layers were dried over anhydrous Na2S2O4. Flash column chromatography using 300-400 mesh silica gel, the crude mixture was purified (yield (PE): ethyl acetate (EA) = 3:1) to afford product (III-42) ), the yield was 79percent.
  • 4
  • [ 6086-21-1 ]
  • [ 401-55-8 ]
  • ethyl 2-fluoro-2-(1-methyl-5-selenoxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With selenium; sodium dithionite; In 1,2-dichloro-ethane; at 100℃; for 24h;Sealed tube; Add 1-methyltriazole (0.4 mmol) to an oven-dried 15 mL sealed tube equipped with a magnetic stirrer with a magnetic stir bar,Selenium powder (Se) (0.8 mmol),Ethyl bromofluoroacetate (1.0 mmol),Under Na2S2O4 (0.8 mmol) as a catalyst,The solvent was stirred in a solution of 1,2-dichloroethane (DCE) (2.0 mL) at 100 ° C for 24 hours. After the reaction,The reaction mixture was cooled to room temperature and the mixture was extracted with dichloromethane.The combined organic layers were dried over anhydrous Na2SO4. Fast column chromatography using 300-400 mesh silica gel,Purification of the crude mixture (pure (PE): ethyl acetate (EA) = 3:1) afforded product (III-51)The yield was 55percent.
  • 5
  • [ 401-55-8 ]
  • [ 221037-98-5 ]
  • C10H10FIO2 [ No CAS ]
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