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[ CAS No. 64224-65-3 ] {[proInfo.proName]}

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Chemical Structure| 64224-65-3
Chemical Structure| 64224-65-3
Structure of 64224-65-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64224-65-3 ]

CAS No. :64224-65-3 MDL No. :MFCD09754103
Formula : C5H3ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AXGQUUGCTSWSMC-UHFFFAOYSA-N
M.W : 158.54 Pubchem ID :20029396
Synonyms :

Calculated chemistry of [ 64224-65-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.0
TPSA : 63.08 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.64
Solubility : 3.67 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.06 mg/ml ; 0.0256 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.63
Solubility : 3.72 mg/ml ; 0.0234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 64224-65-3 ]

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

Application In Synthesis of [ 64224-65-3 ]

* 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 [ 64224-65-3 ]

[ 64224-65-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 64224-65-3 ]
  • [ 172648-55-4 ]
  • [ 1380066-06-7 ]
YieldReaction ConditionsOperation in experiment
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 50℃; for 8h; Cooling ice; 6 To a mixture of N2 -methyl-5-trifluoromethylpyridine- 2,3-diamine (2.65 g) , WSC (2.66 g) , 4-dimethylaminopyridine (0.10 g), THF (10 ml), and pyridine (10 ml), 5- chloropyrimidine-4-carboxylic acid was added under ice- cooling, and the reaction mixture was stirred at 50 °C for 8 hours. After standing to cool the reaction mixture to room temperature, to the reaction mixture, saturated aqueous sodium hydrogen carbonate solution was added, and extracted with ethyl acetate. The organic layer was dried over sodium sulfate, and concentrated under reduced pressure. The residue was subjected to silica gel column chromatography to give 1.77 g of 5-chloro-N- (2-methylamino- 5-trifluoromethyl-pyridin-3-yl ) -pyrimidine-4-carboxamide .5-chloro-N- (2-methylamino-5-trifluoromethyl-pyridin-3- -pyrimidine-4-carboxamide :1 H-N R (CDC13) δ : 9.47-9.39 (lH,m), 9.19 (lH,s), 9.00 (lH,s), 8.39 (lH,s), 7.89 (lH,s), 5.02-4.88 (lH,m), 3.10 (3H,d) .
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