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[ CAS No. 56632-83-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56632-83-8
Chemical Structure| 56632-83-8
Structure of 56632-83-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56632-83-8 ]

CAS No. :56632-83-8 MDL No. :MFCD07374399
Formula : C9H12FN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NVZFZMCNALTPBY-PXBUCIJWSA-N
M.W : 245.21 Pubchem ID :151382
Synonyms :
Chemical Name :4-Amino-1-((2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Calculated chemistry of [ 56632-83-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.74
TPSA : 110.6 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) : -8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : -1.1
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : -1.35
Consensus Log Po/w : -0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 39.2 mg/ml ; 0.16 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 45.4 mg/ml ; 0.185 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.16
Solubility : 351.0 mg/ml ; 1.43 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.87

Safety of [ 56632-83-8 ]

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

Application In Synthesis of [ 56632-83-8 ]

* 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 [ 56632-83-8 ]
  • Downstream synthetic route of [ 56632-83-8 ]

[ 56632-83-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 128495-99-8 ]
  • [ 56632-83-8 ]
YieldReaction ConditionsOperation in experiment
80% With ammonia In methanol at 20℃; for 15 h; The synthesis of compound x: The compound ix (3.60mmol) was dissolved in saturated NH3-CH3OH (30ml), and the solution was stirred for reaction at a room temperature for 15 hours. After completion of the reaction, the solvent was evaporated to dryness to obtain the residue, and the residue was purified by column chromatography (15:1 CHCl3- MeOH) to obtain the compound x(80percent). 1H NMR(CDCl3) δppm: 8.10 (d, J=9.86Hz, 1H), 7.40(d, J=9.82Hz, 1H), 6.03 (d, J=9.0Hz, 1H, H-1), 5.64 (dd, J=19.44Hz, 1H, H-3), 5.26 (d, J=48.2Hz, 1H, H-2), 4.50 (m, 1H, H-4), 3.70.similar.3.77 (m, 2H, H-5).
Reference: [1] Patent: EP2177527, 2010, A1, . Location in patent: Page/Page column 12
[2] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 713 - 715
  • 2
  • [ 69123-90-6 ]
  • [ 56632-83-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 8, p. 2145 - 2150
  • 3
  • [ 128495-99-8 ]
  • [ 119555-40-7 ]
  • [ 56632-83-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 8, p. 2137 - 2145
  • 4
  • [ 97614-44-3 ]
  • [ 56632-83-8 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 713 - 715
  • 5
  • [ 97614-43-2 ]
  • [ 56632-83-8 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2005, vol. 24, # 5-7, p. 713 - 715
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