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[ CAS No. 14180-51-9 ] {[proInfo.proName]}

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Chemical Structure| 14180-51-9
Chemical Structure| 14180-51-9
Structure of 14180-51-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14180-51-9 ]

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Product Details of [ 14180-51-9 ]

CAS No. :14180-51-9 MDL No. :MFCD00048993
Formula : C20H19O2P Boiling Point : No data available
Linear Structure Formula :- InChI Key :BJPHLVZNHDIUNY-UHFFFAOYSA-N
M.W : 322.34 Pubchem ID :518897
Synonyms :

Calculated chemistry of [ 14180-51-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.13
TPSA : 32.05 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.87
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 4.16
Log Po/w (SILICOS-IT) : 5.52
Consensus Log Po/w : 4.31

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.95
Solubility : 0.00358 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble
Log S (Ali) : -4.95
Solubility : 0.00365 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.77
Solubility : 0.00000542 mg/ml ; 0.0000000168 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.79

Safety of [ 14180-51-9 ]

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

Application In Synthesis of [ 14180-51-9 ]

* 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 [ 14180-51-9 ]

[ 14180-51-9 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 20057-88-9 ]
  • [ 14180-51-9 ]
  • [ 14180-52-0 ]
  • [ 882-33-7 ]
  • 2
  • [ 14180-51-9 ]
  • [ 14180-52-0 ]
  • 3
  • [ 14180-51-9 ]
  • [ 92025-79-1 ]
  • [ 84127-04-8 ]
  • [ 829-85-6 ]
  • 4
  • [ 1940-57-4 ]
  • [ 14180-51-9 ]
  • Bis-(p-anisyl)-monophenylfluorenyl-(9)-phosphoniumbromid [ No CAS ]
  • 5
  • [ 14180-51-9 ]
  • [ 799-55-3 ]
YieldReaction ConditionsOperation in experiment
96% With dihydrogen peroxide; In acetone; at 20℃; for 1h; 5 g of compound 2a was transferred to a round bottom flask, 50 ml of acetone was added, and H2O2 (1.1 eq) was slowly added dropwise. Stir at room temperature Mix for 1 h, vacuum distillation of acetone. The crude product was dissolved in dichloromethane and saturated brine was washed until the KI test paper was kept blue. The methylene chloride was distilled off to give the product as an oil. After standing overnight, the oily substance was crystallized and recrystallized from cyclohexane as a solvent to give a white solid in 96% yield.
  • 6
  • [ 104-92-7 ]
  • [ 644-97-3 ]
  • [ 14180-51-9 ]
YieldReaction ConditionsOperation in experiment
78% The magnesium powder was washed with hydrochloric acid and acetone separately, and dried. THF was refluxed with metal Na to benzophenone to become dark purple. The new Mg powder was added to the reaction apparatus, N2 was replaced three times, and I2 granules and purified THF were successively added. N2, the dried compound 1a (4-bromoanisole) was transferred to a dropping funnel. The reaction was initiated by heating, and the THF solution of 4-bromoanisole was slowly added dropwise.After completion of the dropwise addition, the mixture was stirred at room temperature for 1 h to give a dark black mixture. Benzyl phosphorus dichloride slowly added to the Grignard reagent, dropping finished, stirring 2h. The reaction mixture was slowly added to a 10% aqueous solution of ice water and extracted with ether. The solvent was evaporated under reduced pressure to give a crude product as a yellow solid. The crude product was recrystallized from ethanol to give a white solid. Yield: 78%.
175.3 g Grignard reagent was prepared using 4-bromoanisole (TokyoChemical Industry Co., Ltd., trade CD: B0547) 374.6g, magnesium (Sigma-AldrichJapan joint company, trade CD: 219-0040-5) 65.4g and dehydrated THF (Kanto ChemicalCo., Inc. Ltd., product CD: 41001-75) 3L. Then, a solution of dichlorophenylphosphine (Tokyo Chemical Industry Co.,Ltd., trade CD: P0207) 179g dissolved in dehydrated THF500mL was slowly added.The reaction solution was filtered, concentrated, and dissolved by adding chloroform(Sigma-Aldrich Japan joint company made: Product CD: 205-3410-8) 2L. Thechloroform solution was extracted 4 times with purified water 500 mL. Theresulting chloroform layer was dried over magnesium sulfate (Sigma-Aldrich JapanLLC, trade CD: 219-0510-5), and the precipitate was filtered, and the filtratewas concentrated. The resulting concentrate was recrystallized with ethanol(Sigma-Aldrich Japan joint company, trade CD: 209-0780-3) 350mL, then driedunder reduced pressure to obtain 175.3g of bis(4-methoxy-phenyl) phenyl phosphine.
  • 7
  • [ 14180-51-9 ]
  • Bis-p-anisylbenzylphenylphosphonium [ No CAS ]
  • 8
  • [ 14180-51-9 ]
  • [ 100-44-7 ]
  • Bis-p-anisylbenzylphenylphosphonium [ No CAS ]
  • 9
  • [ 104-92-7 ]
  • [ 1079-66-9 ]
  • [ 14180-51-9 ]
  • 10
  • [ 14180-51-9 ]
  • [ 76943-18-5 ]
  • C24H23F6O4P [ No CAS ]
  • 11
  • [ 14180-51-9 ]
  • [ 100-39-0 ]
  • Benzyl[bis(4-methoxyphenyl)]phenylphosphonium bromide [ No CAS ]
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