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[ CAS No. 1471339-65-7 ] {[proInfo.proName]}

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Chemical Structure| 1471339-65-7
Chemical Structure| 1471339-65-7
Structure of 1471339-65-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1471339-65-7 ]

CAS No. :1471339-65-7 MDL No. :MFCD30721610
Formula : C28H22O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GOFIMUDMXZWRPY-UHFFFAOYSA-N
M.W : 406.47 Pubchem ID :102502530
Synonyms :

Calculated chemistry of [ 1471339-65-7 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.04
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 123.86
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 7.54
Log Po/w (WLOGP) : 6.16
Log Po/w (MLOGP) : 5.15
Log Po/w (SILICOS-IT) : 6.03
Consensus Log Po/w : 5.59

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -7.22
Solubility : 0.0000244 mg/ml ; 0.0000000601 mol/l
Class : Poorly soluble
Log S (Ali) : -8.35
Solubility : 0.0000018 mg/ml ; 0.0000000044 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.47
Solubility : 0.000000137 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.89

Safety of [ 1471339-65-7 ]

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

Application In Synthesis of [ 1471339-65-7 ]

* 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 [ 1471339-65-7 ]

[ 1471339-65-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 119-61-9 ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 °C / Reflux; Inert atmosphere 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 °C / Reflux 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 - 85 °C / Inert atmosphere 2: potassium carbonate / acetonitrile / 24 h / 110 °C 3: sodium hydroxide / tetrahydrofuran / 24 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 - 20 °C / Reflux 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h

  • 2
  • [ 1137-42-4 ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 °C / Reflux; Inert atmosphere 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 °C / Reflux 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 - 85 °C / Inert atmosphere 2: potassium carbonate / acetonitrile / 24 h / 110 °C 3: sodium hydroxide / tetrahydrofuran / 24 h
Multi-step reaction with 3 steps 1: zinc; titanium tetrachloride / tetrahydrofuran / 0 - 20 °C / Reflux 2: potassium carbonate / acetonitrile / 100 °C 3: trifluoroacetic acid / dichloromethane / 3 h

  • 4
  • methyl 2-(4-(1,2,2-triphenylvinyl)phenoxy)acetate [ No CAS ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
94% With water; sodium hydroxide In methanol at 20℃; for 3h;
With lithium hydroxide In tetrahydrofuran; water
  • 5
  • C30H26O3 [ No CAS ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide In tetrahydrofuran for 24h;
With water; sodium hydroxide In tetrahydrofuran at 20℃; for 24h;
  • 6
  • [ 1471339-65-7 ]
  • [ 17364-19-1 ]
  • C54H74NO9P [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With dmap; dicyclohexyl-carbodiimide at 20℃; for 48h; 1 Example 1 The synthesis of the fluorescent compound of the present invention Compound 1 and stearyl lysophosphatidylin MSPC (Compound 2) were dissolved in a solvent, and Compound 1 and MSPC(Compound 2) was 2: 1, and DCC and DMAP were added, and the mixture was stirred at room temperature for 48 hours. After completion of the reaction,And brine, then extracted with ethyl acetate, dried over anhydrous sodium sulfate for 2 hours, filtered to remove sodium sulfate solids, the solution was reducedThe crude product was purified by column chromatography and the crude product was subjected to column chromatography to give compound I, i.e., a fluorescent material represented by the formula (I). Compound I, milky white oily liquid, yield 30%
  • 7
  • [ 1471339-65-7 ]
  • C61H102N19O8Pol [ No CAS ]
  • C74H113N19O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: C61H102N19O8Pol With piperidine In N,N-dimethyl-formamide Stage #2: 2-[4-(1,2,2-triphenylethenyl)phenoxy]acetic acid With N-ethyl-N,N-diisopropylamine; HATU Stage #3: With ethane-1,2-dithiol; trifluoroacetic acid at 20℃; In the last coupling step, carboxylated tetraphenylethylene(TPE-COOH) was used to cap the side chain amine group of the Lys in the peptide 24 (Fmoc-Lys(PA)-Arg-Arg-Arg-Arg-NH2). After the last coupling step, excess reagents were removed by washing five times using DMF, followed by washing five times using dichloromethane (DCM). The peptide derivatives were cleaved from the resin by reagent containing TFA, 1,2-ethanedithiol, thioanisole and anisole and the mixture was stirred at room temperature, filtered and distilled under reduced pressure. The resulting precipitate was dissolved in acetonitrile for HPLC purification. The purified products 26 were characterized by MALDI-TOF-MS and HPLC.
  • 8
  • [ 57-88-5 ]
  • [ 1471339-65-7 ]
  • C55H66O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃;
  • 9
  • [ 101-81-5 ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: n-butyllithium / tetrahydrofuran 2: toluene-4-sulfonic acid / toluene / Reflux 3: boron tribromide / dichloromethane 4: potassium carbonate / acetonitrile / 4 h / Reflux 5: lithium hydroxide / tetrahydrofuran; water
  • 10
  • [ 611-94-9 ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: n-butyllithium / tetrahydrofuran 2: toluene-4-sulfonic acid / toluene / Reflux 3: boron tribromide / dichloromethane 4: potassium carbonate / acetonitrile / 4 h / Reflux 5: lithium hydroxide / tetrahydrofuran; water
  • 11
  • [ 76115-05-4 ]
  • [ 1471339-65-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: toluene-4-sulfonic acid / toluene / Reflux 2: boron tribromide / dichloromethane 3: potassium carbonate / acetonitrile / 4 h / Reflux 4: lithium hydroxide / tetrahydrofuran; water
  • 12
  • [ 70592-05-1 ]
  • [ 1471339-65-7 ]
  • 13
  • [ 76115-06-5 ]
  • [ 1471339-65-7 ]
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