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[ CAS No. 22479-95-4 ] {[proInfo.proName]}

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Chemical Structure| 22479-95-4
Chemical Structure| 22479-95-4
Structure of 22479-95-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22479-95-4 ]

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Product Details of [ 22479-95-4 ]

CAS No. :22479-95-4 MDL No. :MFCD00060092
Formula : C10H10O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JJXVDRYFBGDXOU-UHFFFAOYSA-N
M.W : 210.18 Pubchem ID :89726
Synonyms :

Calculated chemistry of [ 22479-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.02
TPSA : 72.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 2.32 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -2.37
Solubility : 0.902 mg/ml ; 0.00429 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.98
Solubility : 2.19 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 22479-95-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P273-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 22479-95-4 ]

* 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 [ 22479-95-4 ]

[ 22479-95-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 19064-24-5 ]
  • [ 22479-95-4 ]
  • [ 640296-13-5 ]
  • 2
  • [ 22479-95-4 ]
  • [ 1885-13-8 ]
  • 3
  • [ 22479-95-4 ]
  • [ 74-88-4 ]
  • [ 1885-13-8 ]
  • 4
  • [ 57641-66-4 ]
  • [ 22479-95-4 ]
  • 1,2-dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]phthalate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.22 g With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 1h;Inert atmosphere; To a stirred mixture of 1, 2-dimethyl 4-hydroxyphthalate (2 g, 9.52 mmol, 1.0 equiv) and K2CO3 (2.64 g, 19.1 mmol, 2.0 equiv) in DML (30 ml), was added 2-(2- bromoethoxy)ethanol (5 g, 29.6 mmol, 3.1 equiv) under nitrogen atmosphere. The reaction mixture was stirred for 1 hr at 70 C in an oil bath, and then cooled to room temperature. The reaction was quenched by the addition of water (100 mL). The resulting mixture was extracted with EtOAc (3 x 150 mL). The combined organic layers were washed with brine (4 x lOOml), dried over anhydrous Na2S04. After filtration, the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography, eluting with EtOAc/ petroleum ether (0:1 to 3:2) to afford 1, 2-dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]phthalate (2.22 g) as a light yellow oil.
  • 5
  • [ 34270-90-1 ]
  • [ 22479-95-4 ]
  • C24H26O11 [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With caesium carbonate; In acetonitrile; at 80℃; for 12h; General procedure: Step (1): Carry out substitution reaction using dimethyl 4-hydroxyphthalate as raw material;Specifically: put dimethyl 4-hydroxyphthalate and dihalo compound in anhydrous acetonitrile,Add an appropriate amount of cesium carbonate solid and stir at 80 C for 12 hours.The solid was removed by filtration, the filtrate was spin-dried, and purified by silica gel chromatography using petroleum ether / ethyl acetate or dichloromethane / methanol.
  • 6
  • [ 34270-90-1 ]
  • [ 22479-95-4 ]
  • C14H17IO6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In acetonitrile; at 80℃; for 12h; General procedure: Step (1): Carry out substitution reaction using dimethyl 4-hydroxyphthalate as raw material;Specifically: put dimethyl 4-hydroxyphthalate and dihalo compound in anhydrous acetonitrile,Add an appropriate amount of cesium carbonate solid and stir at 80 C for 12 hours.The solid was removed by filtration, the filtrate was spin-dried, and purified by silica gel chromatography using petroleum ether / ethyl acetate or dichloromethane / methanol.
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