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[ CAS No. 6320-15-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6320-15-6
Chemical Structure| 6320-15-6
Structure of 6320-15-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6320-15-6 ]

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Product Details of [ 6320-15-6 ]

CAS No. :6320-15-6 MDL No. :MFCD00006068
Formula : C6H7ClN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JHNRTJRDRWKAIW-UHFFFAOYSA-N
M.W : 174.59 Pubchem ID :80600
Synonyms :

Calculated chemistry of [ 6320-15-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.03
TPSA : 44.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.857 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.841 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.527 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 6320-15-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6320-15-6 ]

* 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 [ 6320-15-6 ]

[ 6320-15-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 6320-15-6 ]
  • [ 109-94-4 ]
  • [ 134221-52-6 ]
  • 2
  • [ 124-41-4 ]
  • [ 1074-40-4 ]
  • [ 6320-15-6 ]
  • 3
  • [ 25999-04-6 ]
  • [ 6320-15-6 ]
  • N-(2,6-dimethoxypyrimidin-4-yl)morpholine-4-sulfonamide [ No CAS ]
  • 4
  • [ 6320-15-6 ]
  • [ 178306-47-3 ]
  • methyl 2-(2,6-dimethoxy-4-pyrimidyloxy)-3-methoxy-3,3-diphenyl-propionate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N-methyl-acetamide; water; EXAMPLE 2 Methyl 2-(2,6-dimethoxy-4-pyrimidyloxy)-3-methoxy-3,3-diphenyl-propionate 1.15 g (4 mmol) of methyl 2-hydroxy-3-methoxy-3,3-diphenyl-propionate were dissolved in 10 ml of dimethylformamide, and 276 mg (2 mmol) of potassium carbonate were added. Then 524 mg (3 mmol) of 2,6-dimethoxy-4-chloropyrimidine were added, and the mixture was stirred at 100 C. for 6 hours. It was then cautiously hydrolyzed with 10 ml of water, the pH was adjusted to 5 with citric acid and, after extraction with ethyl acetate, the organic phase was washed with water then dried over magnesium sulfate, and the solvent was removed by distillation. The oily residue (1.9 g) was chromatographed on silica gel, resulting in 617 mg of a slightly impure oil.
  • 5
  • [ 6320-15-6 ]
  • [ 68-12-2 ]
  • [ 134221-52-6 ]
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