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[ CAS No. 6214-65-9 ] {[proInfo.proName]}

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Chemical Structure| 6214-65-9
Chemical Structure| 6214-65-9
Structure of 6214-65-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6214-65-9 ]

CAS No. :6214-65-9 MDL No. :MFCD00151968
Formula : C6H6N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YNYDWEIQSDFDLK-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :234581
Synonyms :
Chemical Name :5-Acetylpyrimidine-2,4(1H,3H)-dione

Calculated chemistry of [ 6214-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.88
TPSA : 82.79 ?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) : -8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.14
Log Po/w (XLOGP3) : -1.1
Log Po/w (WLOGP) : -0.73
Log Po/w (MLOGP) : -1.33
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : -0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.44
Solubility : 55.9 mg/ml ; 0.363 mol/l
Class : Very soluble
Log S (Ali) : -0.15
Solubility : 110.0 mg/ml ; 0.711 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.52 mg/ml ; 0.0163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 6214-65-9 ]

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

Application In Synthesis of [ 6214-65-9 ]

* 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 [ 6214-65-9 ]
  • Downstream synthetic route of [ 6214-65-9 ]

[ 6214-65-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6319-01-3 ]
  • [ 6214-65-9 ]
Reference： [1] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 9, p. 1109 - 1115
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 445 - 447
[3] Chemische Berichte, 1933, vol. 66, p. 1492,1495
[4] Patent: US2774760, 1953, ,
  • 2
  • [ 16029-98-4 ]
  • [ 83355-88-8 ]
  • [ 6214-65-9 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, # 3, p. 463 - 464
  • 3
  • [ 6319-01-3 ]
  • [ 6214-65-9 ]
  • [ 6214-64-8 ]
Reference： [1] Collection of Czechoslovak Chemical Communications, 1994, vol. 59, # 8, p. 1841 - 1852
[2] Collection of Czechoslovak Chemical Communications, 1994, vol. 59, # 8, p. 1841 - 1852
  • 4
  • [ 61751-45-9 ]
  • [ 6214-65-9 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, # 3, p. 463 - 464
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