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[ CAS No. 838-85-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 838-85-7
Chemical Structure| 838-85-7
Structure of 838-85-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 838-85-7 ]

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Product Details of [ 838-85-7 ]

CAS No. :838-85-7 MDL No. :MFCD00003033
Formula : C12H11O4P Boiling Point : -
Linear Structure Formula :- InChI Key :ASMQGLCHMVWBQR-UHFFFAOYSA-N
M.W : 250.18 Pubchem ID :13282
Synonyms :
DPhP

Calculated chemistry of [ 838-85-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.97
TPSA : 65.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.757 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 1.09 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0359 mg/ml ; 0.000144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.4

Safety of [ 838-85-7 ]

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 [ 838-85-7 ]

* 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.

  • Upstream synthesis route of [ 838-85-7 ]
  • Downstream synthetic route of [ 838-85-7 ]

[ 838-85-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 838-85-7 ]
  • [ 2524-64-3 ]
Reference: [1] Synthesis, 2005, # 11, p. 1765 - 1770
  • 2
  • [ 838-85-7 ]
  • [ 645-15-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1917, vol. 36, p. 51,57, 62
  • 3
  • [ 838-85-7 ]
  • [ 105-36-2 ]
  • [ 16139-79-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 1, p. 67 - 69
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