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[ CAS No. 129228-07-5 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 129228-07-5
Chemical Structure| 129228-07-5
Chemical Structure| 129228-07-5
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Product Details of [ 129228-07-5 ]

CAS No. :129228-07-5 MDL No. :MFCD07780237
Formula : C13H28O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PVWCLOAAEFMTLH-UHFFFAOYSA-N
M.W : 216.36 Pubchem ID :21894358
Synonyms :

Calculated chemistry of [ 129228-07-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.51
TPSA : 18.46 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.45
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.337 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0704 mg/ml ; 0.000325 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0757 mg/ml ; 0.00035 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.33

Safety of [ 129228-07-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 129228-07-5 ]

* 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 [ 129228-07-5 ]

[ 129228-07-5 ] Synthesis Path-Downstream   1~4

YieldReaction ConditionsOperation in experiment
The following examples illustrate the following ethers of the invention and methods of preparing same: - 2-methyl,2-isopropyl-1,3-dimethoxypropane - 2,2-diisobutyl-1,3-dimethoxypropane - 2,2-diphenyl-1,3-dimethoxypropane - 2,2-dibenzyl-1,3-dimethoxypropane - 2,2-bis(cyclohexylmethyl)1,3-dimethoxypropane ...
Diethers according to claim 2 selected from the group consisting of: - 2,2-diisobutyl-1,3-dimethoxypropane - 2,2-diphenyl-1,3-dimethoxypropane - 2,2-dibenzyl-1,3-dimethoxypropane - 2,2-bis(cyclohexylmethyl)-1,3-dimethoxypropane - 2-isopentyl-2-isopropyl-1,3-dimethoxypropane ...
  • 2
  • [ 129228-07-5 ]
  • [ 7550-45-0 ]
  • μ-oxo-bis{trichloro(2,2-diisobutyl-1,3-dimethoxypropane-O,O')titanium(IV)} [ No CAS ]
YieldReaction ConditionsOperation in experiment
With air; water In n-heptane reaction of TiCl4 and the ligand in n-heptane gives the monomeric intermediate which is converted to the product by standing in moist air;
  • 3
  • [ 129228-07-5 ]
  • [ 2414-98-4 ]
  • [ 7550-45-0 ]
  • solid catalyst component [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: magnesium ethylate; titanium tetrachloride In toluene at 5℃; for 1h; Stage #2: 2,2-di-i-butyl-1,3-dimethoxypropane In toluene at 100℃; for 2h; Stage #3: titanium tetrachloride In toluene at 110℃; for 2h; 76 (Example 76) A polymerization catalyst was prepared and polymerization was carried out in the same manner as in Example 9, except for using 2,2-di(isobutyl)-1,3-dimethoxypropane instead of di-n-butyl phthalate. The results are shown in Table 4.
  • 4
  • [ 74-83-9 ]
  • [ 10547-96-3 ]
  • [ 129228-07-5 ]
YieldReaction ConditionsOperation in experiment
114 g With potassium hydroxide In N,N-dimethyl-formamide at 40 - 60℃; Inert atmosphere; 3.C C. Under the protection of argon, weigh 30g of potassium hydroxide solid, Placed in a 1.0L dry reaction bottle, add N, N- dimethylformamide to dilute potassium hydroxide, make potassium hydroxide mass concentration of 20-30% potassium hydroxide -N, N- dimethylformamide suspension, and then step B prepared a diol solution dropwise added to potassium hydroxide -N, N- dimethylformamide suspension for etherification reaction, diol solution dropwise addition process into the compound e bromomethane gas, control the temperature of the etherification reaction at 40-60 ° C, until the diol solution is dripped to complete, the reaction mixture containing product compound f 3; the reaction mixture 3 is filtered and separated The solids obtained by filtration and separation were washed 2-3 times with n-hexane, the n-hexane wash liquid was collected, the n-hexane wash liquid was mixed with the filtered separated liquid phase, and 114g of the solution containing the compound f isopropyl-2-isoamyl-1,3-dimethoxypropane was obtained by concentrated distillation.
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