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[ CAS No. 53345-78-1 ]

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3d Animation Molecule Structure of 53345-78-1
Chemical Structure| 53345-78-1
Chemical Structure| 53345-78-1
Structure of 53345-78-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53345-78-1 ]

CAS No. :53345-78-1 MDL No. :MFCD18970560
Formula : C9H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :UACHOGFPFNIAIG-UHFFFAOYSA-N
M.W :157.17 Pubchem ID :12450581
Synonyms :

Calculated chemistry of [ 53345-78-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.26
TPSA : 38.67 Ų

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.49 mg/ml ; 0.00946 mol/l
Class : Soluble
Log S (Ali) : -1.25
Solubility : 8.93 mg/ml ; 0.0568 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0259 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 53345-78-1 ]

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

Application In Synthesis of [ 53345-78-1 ]

* 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 [ 53345-78-1 ]

[ 53345-78-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1122-54-9 ]
  • [ 122-51-0 ]
  • [ 53345-78-1 ]
YieldReaction ConditionsOperation in experiment
76% With boron tri(hydrogen sulphate); ammonium acetate In neat (no solvent) at 100℃; for 2h; Synthesis of substituted pyrimidines 8a-m; general procedure General procedure: A mixture of ketone (1 mmol), 0.44 g triethyl orthoformate (3 mmol),0.14 g NH4OAc (2 mmol) and 0.06 g BSA (20 mol%) was heated at100 °C for 2 h. After completion of the reaction as indicated by TLC,the reaction mixture was cooled, quenched by adding 10 cm3 water,extracted with chloroform (3 × 20 cm3), and the extract was dried with Na2SO4. The filtrate was evaporated under vacuum, and the crudeproduct was recrystallised from ethyl acetate/n-hexane to afford thepure products.
70% With N,N,N’,N’-tetrabromobenzene-1,3-disulfonamide; ammonium acetate In neat (no solvent) at 100 - 110℃; for 0.116667h; Green chemistry; 2.1. General procedure for synthesis of pyrimidine General procedure: A mixture of triethoxymethane (3 mmol), ammonium acetate (2 mmol), ketone (1 mmol), and TBBDA (0.1 g,18 mol %) was heated at 100-110° C for the appropriate time. After completion of the reaction (TLC acetone/nhexane[2:10]), the mixture was cooled, and cold CH2Cl2(15 mL) was added, then the catalyst was removed by filtration. The organic phase was washed with water(3 *10 mL), dried and concentrated. The product was purified by TLC (TLC acetone/n-hexane [2:10]).
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