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[ CAS No. 4559-70-0 ] {[proInfo.proName]}

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Chemical Structure| 4559-70-0
Chemical Structure| 4559-70-0
Structure of 4559-70-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4559-70-0 ]

CAS No. :4559-70-0 MDL No. :MFCD00002079
Formula : C12H11OP Boiling Point : -
Linear Structure Formula :(C6H5)2P(H)O InChI Key :YFPJFKYCVYXDJK-UHFFFAOYSA-N
M.W : 202.19 Pubchem ID :6327869
Synonyms :

Calculated chemistry of [ 4559-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.15
TPSA : 40.54 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) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0293 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0162 mg/ml ; 0.00008 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00234 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.77

Safety of [ 4559-70-0 ]

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 [ 4559-70-0 ]

* 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 [ 4559-70-0 ]
  • Downstream synthetic route of [ 4559-70-0 ]

[ 4559-70-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 4559-70-0 ]
  • [ 402822-72-4 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 19, p. 4159 - 4168
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