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[ CAS No. 123318-82-1 ] {[proInfo.proName]}

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Chemical Structure| 123318-82-1
Chemical Structure| 123318-82-1
Structure of 123318-82-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 123318-82-1 ]

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Product Details of [ 123318-82-1 ]

CAS No. :123318-82-1 MDL No. :MFCD00871077
Formula : C10H11ClFN5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WDDPHFBMKLOVOX-AYQXTPAHSA-N
M.W : 303.68 Pubchem ID :119182
Synonyms :
Clolar;Evoltra;Clolar. Abbreviation: CAFdA.;Clofarabine, US brand names: Clofarex;C1-F-Ara-A
Chemical Name :(2R,3R,4S,5R)-5-(6-Amino-2-chloro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol

Calculated chemistry of [ 123318-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 66.57
TPSA : 119.31 ?2

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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.82
Consensus Log Po/w : 0.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.39 mg/ml ; 0.00458 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.551 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.05
Solubility : 27.2 mg/ml ; 0.0895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.93

Safety of [ 123318-82-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P301+P310 UN#:2811
Hazard Statements:H300 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 123318-82-1 ]

* 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.

  • Downstream synthetic route of [ 123318-82-1 ]

[ 123318-82-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 123318-82-1 ]
  • [ 69260-71-5 ]
  • C10H11ClFN5O3*C9H11FN2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dimethyl sulfoxide; at 40℃; for 24.0h; The <strong>[69260-71-5]doxifluridine</strong> (10 mg)And clofarabine (12 mg) was added to the vial,Further, 5 ml of dimethyl sulfoxide was added, and the mixture was stirred at 40 C for 24 hours, and cooled to room temperature to obtain an amphiphilic base conjugate.The chemical structural formula of the amphiphilic base conjugate synthesized in this example is shown in FIG.The amphiphilic base conjugate is formed by molecular recognition between deoxyfluorouridine and clofarabine by bases.
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