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[ CAS No. 696-45-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 696-45-7
Chemical Structure| 696-45-7
Structure of 696-45-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 696-45-7 ]

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Product Details of [ 696-45-7 ]

CAS No. :696-45-7 MDL No. :MFCD00129983
Formula : C5H7N3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VELRBZDRGTVGGT-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :735731
Synonyms :

Calculated chemistry of [ 696-45-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.93
TPSA : 61.03 ?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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.9
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 7.23 mg/ml ; 0.0578 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 8.77 mg/ml ; 0.0701 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.38
Solubility : 5.24 mg/ml ; 0.0419 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 696-45-7 ]

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

Application In Synthesis of [ 696-45-7 ]

* 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 [ 696-45-7 ]

[ 696-45-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 696-45-7 ]
  • [ 464213-93-2 ]
  • [ 37091-73-9 ]
  • N-(6-methoxypyrimidin-4-yl)-5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; Example 228 N-(6-Methoxypyrimidin-4-yl)-5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzamide 4-Amino-6-methoxypyrimidine (0.134 g, 1.070 mmol), triethylamine (0.141 g, 1.390 mmol) and <strong>[37091-73-9]2-chloro-1,3-dimethylimidazolinium chloride</strong> (0.118 g, 0.695 mmol) were added to a methylene chloride solution (100 ml) of 5-(5,6-dimethoxy-3-methyl-1,4-benzoquinon-2-yl)methyl-2-acetoxybenzoic acid (0.200 g, 0.535 mmol) and the resulting solution was stirred at room temperature for 10 hours. The reaction solution was poured into ice water and then extracted with methylene chloride. The extract was washed with water and then dried, and the solvent was removed by distillation. The obtained residue was purified by preparative thin-layer chromatography (chloroform: methanol = 10:1) to obtain the titled compound (0.120 g, 0.249 mmol, 47percent).
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