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[ CAS No. 1246204-19-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1246204-19-2
Chemical Structure| 1246204-19-2
Structure of 1246204-19-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1246204-19-2 ]

CAS No. :1246204-19-2 MDL No. :
Formula : C26H16O8 Boiling Point : -
Linear Structure Formula :- InChI Key :LYEYINGUSZFQDC-UHFFFAOYSA-N
M.W : 456.40 Pubchem ID :154729753
Synonyms :

Calculated chemistry of [ 1246204-19-2 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 130.16
TPSA : 161.84 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 5.33
Log Po/w (WLOGP) : 5.1
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 3.25

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.59
Solubility : 0.000116 mg/ml ; 0.000000255 mol/l
Class : Poorly soluble
Log S (Ali) : -8.48
Solubility : 0.00000151 mg/ml ; 0.0000000033 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.04
Solubility : 0.000411 mg/ml ; 0.000000902 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.78

Safety of [ 1246204-19-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1246204-19-2 ]

* 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 [ 1246204-19-2 ]

[ 1246204-19-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1000172-85-9 ]
  • [ 1246204-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: bromine / dichloromethane / 2 h / 20 °C / Inert atmosphere 2.1: n-butyllithium / tetrahydrofuran; hexane / 0.55 h / -78 °C / Inert atmosphere 2.2: 1 h / -78 - 20 °C / Inert atmosphere 3.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 3.2: 17 h / 20 °C / Inert atmosphere 4.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
Multi-step reaction with 4 steps 1.1: bromine / dichloromethane / 2 h / 20 °C / Inert atmosphere 2.1: n-butyllithium; 1,1,2,2-tetrabromoethane / hexane; tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 2.2: 1 h / 20 °C / Inert atmosphere 3.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 3.2: 17 h / 20 °C / Inert atmosphere 4.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
  • 2
  • [ 2433810-20-7 ]
  • [ 1246204-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / 0.55 h / -78 °C / Inert atmosphere 1.2: 1 h / -78 - 20 °C / Inert atmosphere 2.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 2.2: 17 h / 20 °C / Inert atmosphere 3.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
Multi-step reaction with 3 steps 1.1: n-butyllithium; 1,1,2,2-tetrabromoethane / hexane; tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere 1.2: 1 h / 20 °C / Inert atmosphere 2.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 2.2: 17 h / 20 °C / Inert atmosphere 3.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
  • 3
  • [ 2435538-28-4 ]
  • [ 1246204-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 1.2: 17 h / 20 °C / Inert atmosphere 2.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
Multi-step reaction with 2 steps 1.1: palladium 10% on activated carbon / toluene; methanol / 0.5 h / 20 °C / Inert atmosphere 1.2: 17 h / 20 °C / Inert atmosphere 2.1: boron tribromide / dichloromethane / 20 h / 0 - 20 °C / Inert atmosphere
  • 4
  • [ 2433810-21-8 ]
  • [ 1246204-19-2 ]
YieldReaction ConditionsOperation in experiment
100% With boron tribromide In dichloromethane at 0 - 20℃; for 20h; Inert atmosphere; 14. Synthesis of octol 3 (Scheme 6) Under an argon atmosphere, to the solution of 12 (80 mg, 0.16 mmol) in dry CH2Cl2 (2 mL) at 0 °C was added BBr3 (0.96 mL, 1 M CH2Cl2 solution) dropwise over 3 min. The mixture was stirred for 20 h at room temperature, and then quenched with water (3 mL) at 0 °C. The resultant precipitates were filtered off, and washed with water (40 mL), and concentrated in vacuo to give 3 (73 mg, 100%) in pure form as blue solid materials.
96% With boron tribromide In dichloromethane at 0 - 20℃; for 20h; Inert atmosphere; 3 Octaol body 3 Boron tribromide (0.96 mL, 1 M methylene chloride solution) was added dropwise to an anhydrous methylene chloride (2 mL) solution of tetramethoxyylated product 12 (80 mg, 0.16 mmol) at 0 ° C. over 3 minutes under an argon atmosphere. .. After stirring at room temperature for 20 hours, the reaction was stopped at 0 ° C. using water (3 mL). The reaction solution was collected by filtration, washed with water (40 mL), demineralized and concentrated, and then Octaol 3 was quantitatively obtained as a blue solid (73 mg).
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