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[ CAS No. 7396-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7396-44-3
Chemical Structure| 7396-44-3
Structure of 7396-44-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7396-44-3 ]

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Product Details of [ 7396-44-3 ]

CAS No. :7396-44-3 MDL No. :MFCD09263511
Formula : C13H19O5P Boiling Point : -
Linear Structure Formula :- InChI Key :OTRQFHJPBPUOES-UHFFFAOYSA-N
M.W : 286.26 Pubchem ID :281239
Synonyms :

Calculated chemistry of [ 7396-44-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.37
TPSA : 71.64 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.52 mg/ml ; 0.00531 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.525 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.97
Solubility : 0.0304 mg/ml ; 0.000106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.44

Safety of [ 7396-44-3 ]

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 [ 7396-44-3 ]

* 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.

  • Upstream synthesis route of [ 7396-44-3 ]
  • Downstream synthetic route of [ 7396-44-3 ]

[ 7396-44-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 7396-44-3 ]
  • [ 3095-95-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 7, p. 1460 - 1463
[2] Roczniki Chemii, 1963, vol. 37, p. 949 - 954
[3] Journal of Organic Chemistry, 1965, vol. 30, p. 4034 - 4038
  • 2
  • [ 122-52-1 ]
  • [ 5437-45-6 ]
  • [ 7396-44-3 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 7, p. 1460 - 1463
[2] Journal of the American Chemical Society, 2001, vol. 123, # 47, p. 11519 - 11533
[3] Patent: WO2008/7145, 2008, A2, . Location in patent: Page/Page column 17-18
  • 3
  • [ 3095-95-2 ]
  • [ 100-39-0 ]
  • [ 7396-44-3 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 11, p. 5401 - 5409
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 17, p. 2197 - 2202
  • 4
  • [ 3095-95-2 ]
  • [ 79-37-8 ]
  • [ 762-04-9 ]
  • [ 7396-44-3 ]
Reference: [1] Patent: US4336368, 1982, A,
  • 5
  • [ 140-18-1 ]
  • [ 2303-76-6 ]
  • [ 7396-44-3 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1994, vol. 88, # 1-4, p. 27 - 38
  • 6
  • [ 867-13-0 ]
  • [ 7396-44-3 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 11, p. 5401 - 5409
  • 7
  • [ 140-18-1 ]
  • [ 122-52-1 ]
  • [ 7396-44-3 ]
Reference: [1] Roczniki Chemii, 1963, vol. 37, p. 949 - 954
[2] Journal of Organic Chemistry, 1965, vol. 30, p. 4034 - 4038
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