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[ CAS No. 73536-69-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73536-69-3
Chemical Structure| 73536-69-3
Structure of 73536-69-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 73536-69-3 ]

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Product Details of [ 73536-69-3 ]

CAS No. :73536-69-3 MDL No. :MFCD01751431
Formula : C20H18O10 Boiling Point : -
Linear Structure Formula :- InChI Key :JMZOMFYRADAWOG-UHFFFAOYSA-N
M.W : 418.35 Pubchem ID :108213
Synonyms :
DDB

Calculated chemistry of [ 73536-69-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.3
Num. rotatable bonds : 7
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.55
TPSA : 107.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.54
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0378 mg/ml ; 0.0000903 mol/l
Class : Moderately soluble
Log S (Ali) : -4.75
Solubility : 0.00752 mg/ml ; 0.000018 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.74
Solubility : 0.0077 mg/ml ; 0.0000184 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.6

Safety of [ 73536-69-3 ]

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

Application In Synthesis of [ 73536-69-3 ]

* 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 [ 73536-69-3 ]

[ 73536-69-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 73536-69-3 ]
  • [ 118159-48-1 ]
YieldReaction ConditionsOperation in experiment
52% With sodium tetrahydroborate; iodine In tetrahydrofuran at 0℃; Inert atmosphere; Reflux; Green chemistry; 1 Example 1 Under the protection of nitrogen, weigh 10 g of bifendate, add 250ml three -necked flask, add tetrahydrofuran 50ml, stirring, cooling to 0 °C, adding sodium borohydride 2.3g, then 4.5g iodine dissolved in 50ml tetrahydrofuran, drop into the three-necked flask, temperature control 0 °C-3 °C, dripping finished, heated to reflux, to complete the reaction, the reaction solution cooled to 0 °C by adding 1mol / L dilute hydrochloric acid to quench the reaction, concentrated solvent, white solid , Then add ethyl acetate 100ml, distilled water twice, concentrated crude bicyclol, column chromatography (dichloromethane - methanol), dried bicyclool 5.2g, yield 52%.
Multi-step reaction with 5 steps 1: sodium hydroxide / 5 h / Reflux 2: acetic anhydride / 8 h / Reflux 3: 3 h / Reflux 4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 2 h / 20 °C 5: sodium tetrahydroborate; water / tetrahydrofuran / 1 h / 0 °C
Multi-step reaction with 5 steps 1: sodium hydroxide / 5 h / Reflux 2: acetic anhydride / 8 h / Reflux 3: 3 h / Reflux 4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 2 h / 20 °C 5: sodium tetrahydroborate / tetrahydrofuran / 1 h / 0 - 20 °C
Multi-step reaction with 4 steps 1: sodium hydroxide / water; ethanol / 3 h / 70 °C 2: acetic anhydride / 8 h / 100 - 110 °C 3: potassium borohydride / N,N-dimethyl-formamide / 2 h / 20 - 60 °C / Inert atmosphere 4: ethyl acetate / 6 h
Multi-step reaction with 4 steps 1: sodium hydroxide / water; ethanol / 3 h / 70 °C 2: acetic anhydride / 8 h / 100 - 110 °C 3: potassium borohydride / N,N-dimethyl-formamide / 2 h / 20 - 60 °C / Inert atmosphere 4: acetone / 6 h
Multi-step reaction with 5 steps 1.1: sodium hydroxide / 8 h / 120 °C 2.1: acetic anhydride / 10 h / 150 °C 3.1: 3 h / 90 °C 4.1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 5 h / 20 °C 5.1: tetrahydrofuran / 0.33 h / -5 °C 5.2: 3 h

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