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[ CAS No. 123-28-4 ] {[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+
3d Animation Molecule Structure of 123-28-4
Chemical Structure| 123-28-4
Chemical Structure| 123-28-4
Structure of 123-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 123-28-4 ]

CAS No. :123-28-4 MDL No. :MFCD00026589
Formula : C30H58O4S Boiling Point : -
Linear Structure Formula :- InChI Key :GHKOFFNLGXMVNJ-UHFFFAOYSA-N
M.W : 514.84 Pubchem ID :31250
Synonyms :
Dilauryl 3,3'-Thiodipropionate

Calculated chemistry of [ 123-28-4 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 30
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 156.49
TPSA : 77.9 Ų

Pharmacokinetics

GI absorption : Low
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) : -1.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.95
Log Po/w (XLOGP3) : 11.69
Log Po/w (WLOGP) : 9.43
Log Po/w (MLOGP) : 6.18
Log Po/w (SILICOS-IT) : 10.86
Consensus Log Po/w : 9.02

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.42
Solubility : 0.00000197 mg/ml ; 0.0000000038 mol/l
Class : Poorly soluble
Log S (Ali) : -13.32
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -10.47
Solubility : 0.0000000174 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.88

Safety of [ 123-28-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 123-28-4 ]

* 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 [ 123-28-4 ]

[ 123-28-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 112-53-8 ]
  • [ 5459-10-9 ]
  • [ 123-28-4 ]
YieldReaction ConditionsOperation in experiment
Geschw. der Rk. mit Cumylhydroperoxid in PhCl bei 80grad;
Ox. m. m-Chlorperoxybenzoesaeure: Umsetzungsgrad;
YieldReaction ConditionsOperation in experiment
Dodecanol, Bis-(2-ethoxycarbonylethyl)-sulfid, H3PO4;
Thiodipropionitril, Laurylalkohol/HCl;
Thiodipropionsaeure, Dodecanol;
aus Acrylnitril, Dodecanol, H2S;
entspr. Dinitril, Laurylalkohol, HCl;
The compound numbers I-1, I-4, I-6 and I-7 correspond to those of the present compounds given in Table 1; the compound numbers from AO-1 to AO-6 represent the following compounds: AO-1: Tris[β-(3,5-di-t-butyl-4-hydroxyphenyl)propionyloxy]ethyl isocyanurate AO-2: Pentaerythritol tetrakis[β-(3,5-di-t-butyl-4-hydroxyphenyl)propionate] AO-3: Dilauryl 3,3'-thiodipropionate AO-4: Distearyl 3,3'-thiodipropionate AO-5: Pentaerythritol tetrakis(β-hexylthiopropionate) AO-6: Pentaerythritol tetrakis(β-laurylthiopropionate)
entspr. Saeure, Laurylalkohol;

  • 6
  • [ 112-53-8 ]
  • [ 123-28-4 ]
YieldReaction ConditionsOperation in experiment
With phosphoric acid at 200℃; unter Abdestillieren des entstandenen Methanols;
  • 7
  • [ 112-53-8 ]
  • [ 4131-74-2 ]
  • [ 123-28-4 ]
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