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[ CAS No. 85618-16-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85618-16-2
Chemical Structure| 85618-16-2
Structure of 85618-16-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85618-16-2 ]

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Product Details of [ 85618-16-2 ]

CAS No. :85618-16-2 MDL No. :MFCD19216728
Formula : C2H8NO2P Boiling Point : -
Linear Structure Formula :- InChI Key :WDGPBZIWVBCDOP-UHFFFAOYSA-O
M.W : 109.06 Pubchem ID :14362803
Synonyms :

Calculated chemistry of [ 85618-16-2 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 24.6
TPSA : 86.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.1
Log Po/w (XLOGP3) : -4.35
Log Po/w (WLOGP) : -0.59
Log Po/w (MLOGP) : -1.37
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : -1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 2.36
Solubility : 24800.0 mg/ml ; 227.0 mol/l
Class : Highly soluble
Log S (Ali) : 3.14
Solubility : 151000.0 mg/ml ; 1380.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.29
Solubility : 213.0 mg/ml ; 1.95 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.7

Safety of [ 85618-16-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85618-16-2 ]

* 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 [ 85618-16-2 ]
  • Downstream synthetic route of [ 85618-16-2 ]

[ 85618-16-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1075799-55-1 ]
  • [ 85618-16-2 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 22, p. 8987 - 8991
  • 2
  • [ 95879-70-2 ]
  • [ 85618-16-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 20, p. 6340 - 6349
  • 3
  • [ 125742-17-8 ]
  • [ 85618-16-2 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 12, p. 3787 - 3808
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