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[ CAS No. 20469-61-8 ] {[proInfo.proName]}

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Chemical Structure| 20469-61-8
Chemical Structure| 20469-61-8
Structure of 20469-61-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20469-61-8 ]

CAS No. :20469-61-8 MDL No. :MFCD00142783
Formula : C10H14O Boiling Point : -
Linear Structure Formula :- InChI Key :AWONIZVBKXHWJP-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :88555
Synonyms :

Calculated chemistry of [ 20469-61-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.83
TPSA : 9.23 ?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) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.153 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.213 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0323 mg/ml ; 0.000215 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 20469-61-8 ]

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

Application In Synthesis of [ 20469-61-8 ]

* 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 [ 20469-61-8 ]

[ 20469-61-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 14368-49-1 ]
  • [ 20469-61-8 ]
  • (4-methoxy-2,3,6-trimethyl-phenyl)-(4-nitro-phenyl)-diazene [ No CAS ]
  • 2
  • [ 20469-61-8 ]
  • [ 122567-24-2 ]
  • 3
  • [ 697-82-5 ]
  • [ 77-78-1 ]
  • [ 20469-61-8 ]
  • 5
  • [ 20469-61-8 ]
  • 1-Methoxy-2,3,5-trimethyl-cyclohexa-1,4-diene [ No CAS ]
  • 6
  • [ 20469-61-8 ]
  • [ 16782-79-9 ]
  • 7
  • [ 20469-61-8 ]
  • [ 39849-85-9 ]
  • [ 52928-08-2 ]
YieldReaction ConditionsOperation in experiment
30% With hydrogenchloride;aluminium trichloride; In dichloromethane; EXAMPLE 1 2-(4-Methoxy-2,3,6-trimethylbenzoyl)-5-nitrothiazole One gram of 5-nitrothiazole-2-carboxylic acid chloride in 10 ml. of methylene chloride is combined with 850 mg. of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> and then with 1.6 g. of aluminum chloride. After three hours of agitation at room temperature, the reaction mixture is poured on 50 ml. of 1N HCl and extracted with ethyl acetate. After drying of the solution and evaporating the solvent under vacuum, the crystalline residue is recrystallized from methanol/chloroform. Yield: 30%; m.p. 125-126 C.
  • 8
  • [ 79-21-0 ]
  • [ 697-82-5 ]
  • [ 935-92-2 ]
  • [ 700-13-0 ]
  • [ 13038-87-4 ]
  • [ 20469-61-8 ]
  • [ 34649-27-9 ]
  • 5-acetoxy-2,4-dihydroxy-2,4,5-trimethyl-3,6-lacto-1-hexanoic acid [ No CAS ]
  • 9
  • [ 625-35-4 ]
  • [ 20469-61-8 ]
  • [ 122567-30-0 ]
  • 10
  • [ 3230-69-1 ]
  • [ 20469-61-8 ]
  • [ 124743-94-8 ]
  • 3-Methoxy-1,2,5-trimethyl-4-((E)-3-methyl-pent-2-en-4-ynyl)-benzene [ No CAS ]
  • 12
  • [ 20469-61-8 ]
  • [ 80745-07-9 ]
YieldReaction ConditionsOperation in experiment
5.0 g (67.0%) With chlorosulfonic acid; In dichloromethane; (2) Synthesis of 4-methoxy-2,3,6-trimethylbenzensulfonyl chloride In 500 ml of methylenchloride was dissolved 4.5 g of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong>, and after cooling at -5~-10 C., a solution (400 ml) of 6.0 ml of chlorosulfonic acid in methylene chloride was added dropwise to the mixture. The reaction mixture was kept at room temperature and then poured into ice-5% aqueous NaHCO3. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was distilled off and the residue was crystallized from n-hexane and filtered. Yield 5.0 g (67.0%), m.p. 56-58 C. Elemental analysis for C10 H13 O3 SCl; Calcd.: C, 48.29; H, 5.27; S, 12.89; Cl 14.26; Found: C, 48.42; H, 5.21; S, 12.61; Cl 14.25.
5.0 g (67.0%) With chlorosulfonic acid; In dichloromethane; (2) Synthesis of <strong>[20469-61-8]4-methoxy-2,3,6-trimethylbenzene</strong>sulfonyl chloride In 500 ml of methylene chloride was dissolved 4.5 g of <strong>[20469-61-8]<strong>[20469-61-8]2,3,5-trimethylanisol</strong>e</strong> and the solution was cooled to -5 C. to -10 C. A solution of 6.0 ml of chlorosulfonic acid in 400 ml of methylene chloride was added dropwise, and then the temperature was allowed to rise to room temperature. The mixture was poured into an ice--5% aqueous sodium hydrogen carbonate mixture. The methylene chloride layer was washed with water and dried over anhydrous magnesium sulfate. The solvent was then distilled off, and the residue was crystallized from n-hexane. Yield 5.0 g (67.0%). m.p. 56-58 C.
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