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[ CAS No. 4252-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 4252-78-2
Chemical Structure| 4252-78-2
Structure of 4252-78-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4252-78-2 ]

Related Doc. of [ 4252-78-2 ]

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Product Citations

Product Details of [ 4252-78-2 ]

CAS No. :4252-78-2 MDL No. :MFCD00000934
Formula : C8H5Cl3O Boiling Point : -
Linear Structure Formula :- InChI Key :VYWPPRLJNVHPEU-UHFFFAOYSA-N
M.W : 223.48 Pubchem ID :20250
Synonyms :
Chemical Name :2,2',4'-Trichloroacetophenone

Calculated chemistry of [ 4252-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.45
TPSA : 17.07 ?2

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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0493 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0674 mg/ml ; 0.000301 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00554 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 4252-78-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3265
Hazard Statements:H302+H312+H332-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 4252-78-2 ]

* 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 [ 4252-78-2 ]

[ 4252-78-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 38170-02-4 ]
  • [ 4252-78-2 ]
  • [ 843646-60-6 ]
YieldReaction ConditionsOperation in experiment
23% With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 90℃; for 48h; To a solution of 4-iodo-2-hydroxy-benzaldehyde (5. 4 g, 22 MMOL) and 2-chloro-1- (2, 4-DICHLOROPHENYL) ETHANONE (11.2 g, 50.0 MMOL) in anhydrous N, N-DIMETHYLFORMAMIDE (100 mL) was added K2CO3 (12.0 g, 86.9 MMOL). The dark brown reaction mixture was stirred at 90 C for 48 h, then poured onto water (150 mL) and extracted with ethyl acetate. The solvent was removed under reduced pressure and the residue was purified by column chromatography, eluting with 50% hexanes in dichloromethane. The desired product was obtained as an orange solid (2.06 g, 23%). 1H-NMR (CDCI3) a 7.98 (s, 1 H), 7.70 (dd, J = 8.3, 1.3 Hz, 1 H), 7.54-7. 21 (m, 5H).
  • 2
  • [ 4252-78-2 ]
  • [ 22916-47-8 ]
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