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[ CAS No. 66335-38-4 ] {[proInfo.proName]}

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Chemical Structure| 66335-38-4
Chemical Structure| 66335-38-4
Structure of 66335-38-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66335-38-4 ]

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Product Details of [ 66335-38-4 ]

CAS No. :66335-38-4 MDL No. :MFCD07369278
Formula : C9H12FN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :YSNABXSEHNLERR-ZIYNGMLESA-N
M.W : 245.21 Pubchem ID :10037499
Synonyms :
5'-DFCR;5-Fluoro-5'-deoxycytidine
Chemical Name :4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoropyrimidin-2(1H)-one

Calculated chemistry of [ 66335-38-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.64
TPSA : 110.6 ?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) : -8.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : -1.57
Log Po/w (WLOGP) : -1.29
Log Po/w (MLOGP) : -1.08
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.57
Solubility : 66.6 mg/ml ; 0.271 mol/l
Class : Very soluble
Log S (Ali) : -0.24
Solubility : 140.0 mg/ml ; 0.569 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.17
Solubility : 366.0 mg/ml ; 1.49 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.88

Safety of [ 66335-38-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66335-38-4 ]

* 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 [ 66335-38-4 ]

[ 66335-38-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 124012-42-6 ]
  • [ 3086-62-2 ]
  • [ 66335-38-4 ]
  • [ 118-41-2 ]
  • [ 69260-71-5 ]
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