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[ CAS No. 88419-56-1 ] {[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 88419-56-1
Chemical Structure| 88419-56-1
Chemical Structure| 88419-56-1
Structure of 88419-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 88419-56-1 ]

CAS No. :88419-56-1 MDL No. :MFCD00061204
Formula : C7H2ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :STBGCAUUOPNJBH-UHFFFAOYSA-N
M.W : 194.54 Pubchem ID :145164
Synonyms :

Calculated chemistry of [ 88419-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.5
TPSA : 17.07 Ų

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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.166 mg/ml ; 0.000851 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.352 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.8
Solubility : 0.0306 mg/ml ; 0.000157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 88419-56-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 88419-56-1 ]

* 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 [ 88419-56-1 ]
  • Downstream synthetic route of [ 88419-56-1 ]

[ 88419-56-1 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 67-56-1 ]
  • [ 88419-56-1 ]
  • [ 20372-66-1 ]
Reference: [1] Heterocycles, 1996, vol. 43, # 8, p. 1719 - 1734
  • 2
  • [ 88419-56-1 ]
  • [ 93107-30-3 ]
Reference: [1] Liebigs Annalen der Chemie, 1987, p. 29 - 37
  • 3
  • [ 1071-46-1 ]
  • [ 88419-56-1 ]
  • [ 98349-24-7 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With n-butyllithium In tetrahydrofuran at -75 - -5℃; for 0.0333333 h;
Stage #2: at -75 - 20℃;
Stage #3: With hydrogenchloride; water In tetrahydrofuran; ethyl acetate
Step 2. 3-Oxo-3 -(2, 4, 5-tfluoro-phenyl)-propionic acid ethyl ester (B).[0185] Intermediate A is used to prepare B as described previously [Wierenga, W.; Skulnick, H. I. J. Org. Chem. 1979, 44, 310-311].[0186] A mixture of ethyl hydrogen malonate (0.18mL, 1.50mmole) and dipyridyl ( 1 crystal ) is dissolved in THF (1OmL) and cooled to -750C under argon. n-BuLi (2.8 mL, 4.48 mmole, 5.9 equiv.) is added slowly at -750C to the reaction mixture. The mixture is warmed to - 50C for about two minutes until there is no further disappearance of pink color (to be sure the amount of BuLi is adequate to form the dianion), cooled to -750C, and added slowly to a solution of 2,4,5-trifluorobenzoyl chloride (0.75 mmole) in THF (2-3mL). The resulting reaction mixture is warmed up to room temperature, diluted with ethyl acetate (5OmL), acidified with IN HCl with stirring. The organics were washed with 5percent NaHCO3 (30mLx2), brine (50mLx2), dried over Na2SO4, and concentrated. The resulting oil is purified by SiO2 column (4Og SiO2 column, 20percent EtOAc in hexanes, 40 min. gradient) to give 185mg (89percent) of B as a white solid.
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3899 - 3909
[2] Patent: WO2008/36420, 2008, A2, . Location in patent: Page/Page column 45-46
[3] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 168 - 174
  • 4
  • [ 88419-56-1 ]
  • [ 6148-64-7 ]
  • [ 98349-24-7 ]
Reference: [1] Synthesis, 1999, # 11, p. 1979 - 1985
[2] Patent: US5977400, 1999, A,
[3] Organic Process Research and Development, 2006, vol. 10, # 4, p. 803 - 807
  • 5
  • [ 88419-56-1 ]
  • [ 98349-24-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 19, p. 4693 - 4709
  • 6
  • [ 88419-56-1 ]
  • [ 98349-24-7 ]
Reference: [1] Patent: WO2006/15194, 2006, A2, . Location in patent: Page/Page column 15
  • 7
  • [ 88419-56-1 ]
  • [ 98349-24-7 ]
Reference: [1] Patent: US5144057, 1992, A,
  • 8
  • [ 88419-56-1 ]
  • [ 119209-55-1 ]
  • [ 98349-24-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, p. 983 - 991
  • 9
  • [ 88419-56-1 ]
  • [ 98349-24-7 ]
Reference: [1] Liebigs Annalen der Chemie, 1987, p. 29 - 37
  • 10
  • [ 88419-56-1 ]
  • [ 98349-25-8 ]
YieldReaction ConditionsOperation in experiment
3.4 g
Stage #1: With lithium hexamethyldisilazane In toluene at -78℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 1 h; Inert atmosphere
A three necked, dried round bottom flask equipped with a stirring bar and 70 mL of toluene under argon was charged with lithium bis(trimethylsilyl)amide (32.25 mmoles in toluene) and cooled to -78 °C followed by a slow addition of the acrylate (3) ( 12.9 mmoles). The resulting bright yellow solution was stirred for 30 mins followed by the dropwise addition of 2,4-dichloro-5-fluorobenzoyl chloride ( 1 5.48 mmoles). The mixture was allowed to warm to room temperature and stirred for 1 h. Upon complete consumption of the starting material, the reaction mixture was cooled to room temperature, quenched with saturated aqueous NH4Cl ( 10 mL), extracted with dichloromethane (3 x 25), washed with brine (25 mL) and dried over Na2SO4. The filtrate was concentrated under pressure and purified by flash chromatography on a silica gel column using a mixture of hexanes/EtOAc as eluent to afford the product (3.4 g)
Reference: [1] Patent: WO2018/231747, 2018, A2, . Location in patent: Page/Page column 21; 33; 36- 37
  • 11
  • [ 88419-56-1 ]
  • [ 98349-25-8 ]
Reference: [1] Liebigs Annalen der Chemie, 1987, p. 29 - 37
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 4, p. 948 - 956
[3] Patent: EP2957561, 2015, A1,
[4] Angewandte Chemie - International Edition, 2017, vol. 56, # 30, p. 8870 - 8873[5] Angew. Chem., 2017, vol. 129, p. 8996 - 8999,4
[6] Patent: WO2013/52568, 2013, A1,
  • 12
  • [ 924-99-2 ]
  • [ 88419-56-1 ]
  • [ 98349-25-8 ]
Reference: [1] Organic Process Research and Development, 2001, vol. 5, # 6, p. 652 - 658
  • 13
  • [ 88419-56-1 ]
  • [ 205533-31-9 ]
Reference: [1] Patent: EP1333031, 2003, A1,
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