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[ CAS No. 52010-22-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52010-22-7
Chemical Structure| 52010-22-7
Structure of 52010-22-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 52010-22-7 ]

CAS No. :52010-22-7 MDL No. :MFCD01718133
Formula : C8H5ClO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PLBDNGRGWFOSCH-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :3040300
Synonyms :

Calculated chemistry of [ 52010-22-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.78
TPSA : 26.3 ?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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.498 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.2 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.11 mg/ml ; 0.00065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 52010-22-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52010-22-7 ]

* 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 [ 52010-22-7 ]

[ 52010-22-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 117-21-5 ]
  • [ 52010-22-7 ]
  • [ 70097-45-9 ]
  • 2
  • [ 117-21-5 ]
  • [ 52010-22-7 ]
  • [ 70097-45-9 ]
  • [ 110706-48-4 ]
YieldReaction ConditionsOperation in experiment
A 45.85 g sample of an oxidation mixture in acetic acid from the oxidation of 3- and 4-chloroxylene in the presence of a catalyst composition comprising cobalt and manganese was treated with 0.143 g. of oxalic acid dihydrate and brought to reflux for 30 minutes (this process removed about 90% of the cobalt and >50% of the manganese by precipitation as the oxalate salts). The solution was then passed through a glass frit under vacuum. The remainder of the solvent was removed by evaporation (down to 16.2 g.) and distillation (down to 14.0 g. residue). The remaining light yellow solid was combined with 60 ml. of water and 40 ml. of toluene, and mixed. There was some emulsion layer which was treated in a second wash with an additional 15 ml. each of water and toluene. The solvent was removed by evaporation of each fraction to leave 10.6 g. in the water fraction and 2.7 g. in the toluene fraction. The fractions were analyzed by GC. The analytical results are shown in Table 7.
  • 4
  • [ 615-60-1 ]
  • [ 608-23-1 ]
  • [ 54109-03-4 ]
  • [ 52010-22-7 ]
  • [ 89-20-3 ]
  • [ 27563-65-1 ]
YieldReaction ConditionsOperation in experiment
With oxygen; In acetic acid; xylene; at 35 - 40℃;Purification / work up; Other experiments were carried out on actual oxidation mixtures from reactions of 3- and 4-chloroxylene with oxygen in acetic acid in the presence of a catalyst. In some cases the catalyst components were removed by precipitation, for example with oxalic acid, but the low levels of metals present in those samples still containing catalyst components did not affect the solubility characteristics of the organic species. At least a portion of oxidation reaction mixture was distilled in vacuo to remove acetic acid, leaving a solid residue which was dissolved in water. The extraction of a 30 wt. percent aqueous solution of 3- and 4-chloroxylene oxidation mixture was carried out with xylene. Six extractions were made starting with 130 kilograms (kg.) of solution extracting the aqueous phase with 155 kg. of xylene. At the beginning the temperature was approximately 35 C., and later was raised to 40 C. to present the crystallization of chlorophthalic acid. The results of extraction are shown Table 5. Unless noted, the values in the table represent relative percentages in the composition of the designated components (total percentage equals 100percent).
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