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[ CAS No. 401-81-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 401-81-0
Chemical Structure| 401-81-0
Chemical Structure| 401-81-0
Structure of 401-81-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 401-81-0 ]

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Product Details of [ 401-81-0 ]

CAS No. :401-81-0 MDL No. :MFCD00001049
Formula : C7H4F3I Boiling Point : -
Linear Structure Formula :- InChI Key :IGISPMBUGPHLBY-UHFFFAOYSA-N
M.W : 272.01 Pubchem ID :67868
Synonyms :

Calculated chemistry of [ 401-81-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.16
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.6
Log Po/w (WLOGP) : 4.46
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0201 mg/ml ; 0.0000738 mol/l
Class : Moderately soluble
Log S (Ali) : -3.29
Solubility : 0.14 mg/ml ; 0.000517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0159 mg/ml ; 0.0000585 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 401-81-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P370+P378-P362+P364-P403+P233-P501 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 401-81-0 ]

* 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.

  • Upstream synthesis route of [ 401-81-0 ]
  • Downstream synthetic route of [ 401-81-0 ]

[ 401-81-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 401-81-0 ]
  • [ 62-53-3 ]
  • [ 101-23-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 42, p. 13219 - 13223[2] Angew. Chem., 2016, vol. 128, # 42, p. 13413 - 13417,5
  • 2
  • [ 201230-82-2 ]
  • [ 401-81-0 ]
  • [ 1801-10-1 ]
Reference: [1] ChemCatChem, 2017, vol. 9, # 22, p. 4206 - 4211
  • 3
  • [ 401-81-0 ]
  • [ 58313-23-8 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1071,1073
  • 4
  • [ 563-83-7 ]
  • [ 401-81-0 ]
  • [ 1939-27-1 ]
YieldReaction ConditionsOperation in experiment
60% With cobalt(II) oxalate dihydrate; caesium carbonate; N,N`-dimethylethylenediamine In water at 130℃; for 24 h; Green chemistry General procedure: A mixture of cobalt(II) oxalate dihydrate(Sigma-Aldrich, 0.294 mmol), Cs2CO3 (2.94 mmol), pyrrolidinoneor aliphatic amide (1.47 mmol), DMEDA (0.588 mmol),distilled H2O (0.3 mL) and aryl halide (2.205 mmol) were addedto an 8.0-mL reaction vial fitted with a Teflon-sealed screw cap.The reaction mixture was stirred under air in a closed system at120 °C and 130 °C, respectively for 24 h. The heterogeneousmixture was subsequently cooled to r.t. and diluted withCH2Cl2. The combined organic extracts were dried over anhydNa2SO4, filtered and the solvent was removed under reducedpressure. The crude product was loaded into the column usingminimal amounts of CH2Cl2 and was purified by silica gel column chromatography to afford the N-arylated product. Theidentity and purity of products were confirmed by 1H NMR and13C NMR spectroscopic analysis.
Reference: [1] Synlett, 2015, vol. 26, # 12, p. 1697 - 1701
  • 5
  • [ 401-81-0 ]
  • [ 292638-85-8 ]
  • [ 779-89-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 7, p. 1150 - 1158
  • 6
  • [ 401-81-0 ]
  • [ 107-18-6 ]
  • [ 21172-41-8 ]
YieldReaction ConditionsOperation in experiment
38% With N-benzyl-N,N,N-triethylammonium chloride; palladium diacetate; sodium hydrogencarbonate In N,N-dimethyl-formamide at 40℃; for 12 h; To a solution of 3-iodobenzotrifluoride (1.06 mL, 7.35 mmol) in DMF (13 mL) were addedbenzyltriethylammonium chloride (1.68 g, 7.35 mmol), NaHCO3 (1.24 g, 14.71 mmol), allylalcohol (1.00mL, 14.71 mmol), and Pd(OAc)2 (396 mg , 1.77 mmol). The reaction mixture was stirred at 40°C for 12 h.After cooling to the room temperature, the mixture was poured into ice-water, extracted with DCM. Thecombined organic layers were washed with brine, dried (Na2SO4) and evaporated to give the crude, whichwas purified by column chromatography using Hex/Ethyl acetate (7/1) to afford the compound 1f (561 mg,38 percent yield):
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4151 - 4158
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 237 - 241
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 23, p. 6558 - 6562[4] Angew. Chem., 2017, vol. 129, # 23, p. 6658 - 6662,5
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