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[ CAS No. 4869-46-9 ] {[proInfo.proName]}

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Chemical Structure| 4869-46-9
Chemical Structure| 4869-46-9
Structure of 4869-46-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4869-46-9 ]

CAS No. :4869-46-9 MDL No. :MFCD00099582
Formula : C7H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KGJFRZOATIXYPW-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :453092
Synonyms :

Calculated chemistry of [ 4869-46-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.87
TPSA : 61.07 ?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) : -7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : -0.94
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -0.98
Log Po/w (SILICOS-IT) : 0.11
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.59
Solubility : 42.8 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (Ali) : 0.14
Solubility : 233.0 mg/ml ; 1.39 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.53
Solubility : 49.3 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 4869-46-9 ]

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 [ 4869-46-9 ]

* 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.

  • Downstream synthetic route of [ 4869-46-9 ]

[ 4869-46-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4401-71-2 ]
  • [ 134461-75-9 ]
  • [ 10320-84-0 ]
  • [ 107097-10-9 ]
  • [ 4869-46-9 ]
  • [ 14181-46-5 ]
  • 2
  • [ 4401-71-2 ]
  • [ 5176-82-9 ]
  • [ 23450-35-3 ]
  • cis-1,3,5-dimethyl-5,6-dihydroxy-5,6-dihydrouracil [ No CAS ]
  • [ 4869-46-9 ]
  • 3
  • [ 4401-71-2 ]
  • [ 107097-10-9 ]
  • [ 4869-46-9 ]
  • [ 14181-46-5 ]
  • 4
  • [ 22600-30-2 ]
  • [ 4869-46-9 ]
  • [ 1177471-32-7 ]
  • 5
  • [ 852443-61-9 ]
  • [ 4869-46-9 ]
  • 1,3-dimethyl-1-(3-trifluoromethyl-1H-pyrazolo[3,4-b]pyridine-5-carbonyl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; for 6h;Reflux; A mixture of <strong>[852443-61-9]5-trifluoromethyl-2H-pyrazol-3-ylamine</strong> (500 mg, 3.31 mmol) and 1 ,3- dimethyl-2,4-dioxo-1 ,2,3,4-tetrahydropyrimidine-5-carbaldehyde (586 mg, 3.31 mmol) in acetic acid (glacial, 40 ml_) was refluxed for 6 h. After cooling the solvent was evaporated under reduced pressure. The residue was dissolved in methanol, the solution was allowed to stand overnight, the precipitated crystals were suspended in diethyl ether, filtered off and dried. The crude product was purified by flash chromatography (dichloromethane/methanol) to yield in 630 mg (49%) of the title compound as a colorless solid. HPLC (purity) 77 %. HPLC/MS: Rt 1.66 min (method A).
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