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[ CAS No. 50777-76-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50777-76-9
Chemical Structure| 50777-76-9
Structure of 50777-76-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 50777-76-9 ]

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Product Details of [ 50777-76-9 ]

CAS No. :50777-76-9 MDL No. :MFCD00013367
Formula : C19H15OP Boiling Point : -
Linear Structure Formula :- InChI Key :DRCPJRZHAJMWOU-UHFFFAOYSA-N
M.W : 290.30 Pubchem ID :2754316
Synonyms :

Calculated chemistry of [ 50777-76-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.54
TPSA : 30.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.05
Log Po/w (XLOGP3) : 4.07
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 4.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.00774 mg/ml ; 0.0000267 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.0111 mg/ml ; 0.0000382 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.48
Solubility : 0.00000955 mg/ml ; 0.0000000329 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.64

Safety of [ 50777-76-9 ]

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

Application In Synthesis of [ 50777-76-9 ]

* 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.

  • Upstream synthesis route of [ 50777-76-9 ]
  • Downstream synthetic route of [ 50777-76-9 ]

[ 50777-76-9 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 6630-33-7 ]
  • [ 829-85-6 ]
  • [ 50777-76-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2001, vol. 343, # 6-7, p. 711 - 720
[2] Chemistry - A European Journal, 2015, vol. 21, # 36, p. 12735 - 12740
[3] Chemistry of Materials, 2016, vol. 28, # 19, p. 7145 - 7157
  • 2
  • [ 143024-49-1 ]
  • [ 50777-76-9 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 2, p. 390 - 393
  • 3
  • [ 68-12-2 ]
  • [ 62336-24-7 ]
  • [ 50777-76-9 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 22, p. 4571 - 4574
[2] Organic and Biomolecular Chemistry, 2006, vol. 4, # 3, p. 544 - 550
  • 4
  • [ 50777-73-6 ]
  • [ 50777-76-9 ]
Reference: [1] Dalton Transactions, 2011, vol. 40, # 14, p. 3695 - 3702
[2] Chemistry - A European Journal, 2013, vol. 19, # 19, p. 6034 - 6043
[3] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2004, vol. 43, # 11, p. 2287 - 2293
[4] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1999, vol. 54, # 12, p. 1532 - 1542
[5] Organometallics, 2010, vol. 29, # 17, p. 3955 - 3965
[6] RSC Advances, 2015, vol. 5, # 15, p. 11405 - 11422
  • 5
  • [ 97106-61-1 ]
  • [ 68-12-2 ]
  • [ 50777-76-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[2] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
  • 6
  • [ 50777-77-0 ]
  • [ 50777-76-9 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 10, p. 1453 - 1459
  • 7
  • [ 34824-58-3 ]
  • [ 50777-76-9 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2004, vol. 43, # 11, p. 2287 - 2293
[2] Dalton Transactions, 2011, vol. 40, # 14, p. 3695 - 3702
[3] Chemistry - A European Journal, 2013, vol. 19, # 19, p. 6034 - 6043
[4] RSC Advances, 2015, vol. 5, # 15, p. 11405 - 11422
  • 8
  • [ 6630-33-7 ]
  • [ 50777-76-9 ]
Reference: [1] Dalton Transactions, 2011, vol. 40, # 14, p. 3695 - 3702
[2] Chemistry - A European Journal, 2013, vol. 19, # 19, p. 6034 - 6043
[3] RSC Advances, 2015, vol. 5, # 15, p. 11405 - 11422
  • 9
  • [ 1696-17-9 ]
  • [ 1079-66-9 ]
  • [ 50777-76-9 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 2, p. 390 - 393
  • 10
  • [ 1079-66-9 ]
  • [ 50777-76-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 3, p. 544 - 550
[2] Synthetic Communications, 1992, vol. 22, # 10, p. 1453 - 1459
  • 11
  • [ 1213-51-0 ]
  • [ 50777-76-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[2] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
[3] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[4] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
[5] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[6] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
  • 12
  • [ 829-85-6 ]
  • [ 50777-76-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[2] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
[3] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[4] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
[5] Angewandte Chemie - International Edition, 2016, vol. 55, # 2, p. 802 - 806[6] Angew. Chem., 2016, vol. 128, # 2, p. 813 - 817,5
  • 13
  • [ 2042-37-7 ]
  • [ 50777-76-9 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 10, p. 1453 - 1459
  • 14
  • [ 34825-99-5 ]
  • [ 50777-76-9 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 10, p. 1453 - 1459
  • 15
  • [ 164718-49-4 ]
  • [ 50777-76-9 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2004, vol. 43, # 11, p. 2287 - 2293
  • 16
  • [ 133393-02-9 ]
  • [ 50777-76-9 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1999, vol. 54, # 12, p. 1532 - 1542
  • 17
  • [ 446-52-6 ]
  • [ 50777-76-9 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1999, vol. 54, # 12, p. 1532 - 1542
  • 18
  • [ 848032-09-7 ]
  • [ 50777-76-9 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1687 - 1700
  • 19
  • [ 583-55-1 ]
  • [ 50777-76-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 3, p. 544 - 550
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