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[ CAS No. 4731-65-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4731-65-1
Chemical Structure| 4731-65-1
Structure of 4731-65-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4731-65-1 ]

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Product Details of [ 4731-65-1 ]

CAS No. :4731-65-1 MDL No. :MFCD00014892
Formula : C21H21O3P Boiling Point : -
Linear Structure Formula :- InChI Key :IIOSDXGZLBPOHD-UHFFFAOYSA-N
M.W : 352.36 Pubchem ID :78464
Synonyms :

Calculated chemistry of [ 4731-65-1 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.62
TPSA : 41.28 Ų

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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 4.52
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 5.57
Consensus Log Po/w : 4.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.00345 mg/ml ; 0.00000979 mol/l
Class : Moderately soluble
Log S (Ali) : -5.11
Solubility : 0.00274 mg/ml ; 0.00000779 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.88
Solubility : 0.00000461 mg/ml ; 0.0000000131 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.3

Safety of [ 4731-65-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4731-65-1 ]

* 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 [ 4731-65-1 ]
  • Downstream synthetic route of [ 4731-65-1 ]

[ 4731-65-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 4731-65-1 ]
  • [ 96-99-1 ]
  • [ 14719-83-6 ]
Reference: [1] Organometallics, 2016, vol. 35, # 19, p. 3406 - 3412
  • 2
  • [ 578-57-4 ]
  • [ 4731-65-1 ]
Reference: [1] Journal of the American Chemical Society, 1975, vol. 97, # 7, p. 1787 - 1794
[2] Dalton Transactions, 2012, vol. 41, # 15, p. 4552 - 4557
[3] Patent: US8309779, 2012, B2, . Location in patent: Page/Page column 18
  • 3
  • [ 578-57-4 ]
  • [ 4731-65-1 ]
Reference: [1] Patent: US5663426, 1997, A,
  • 4
  • [ 100-66-3 ]
  • [ 4731-65-1 ]
Reference: [1] Synthetic Communications, 1990, vol. 20, # 15, p. 2273 - 2274
[2] Phosphorus and Sulfur and the Related Elements, 1983, vol. 14, p. 189 - 210
[3] Dalton Transactions, 2008, # 5, p. 650 - 657
  • 5
  • [ 31600-86-9 ]
  • [ 4731-65-1 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1988, p. 277 - 280
  • 6
  • [ 13139-86-1 ]
  • [ 4731-65-1 ]
Reference: [1] Journal of the Chemical Society, 1937, p. 527,530
  • 7
  • [ 42860-10-6 ]
  • [ 4731-65-1 ]
  • [ 107947-17-1 ]
Reference: [1] Organometallics, 2016, vol. 35, # 19, p. 3406 - 3412
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