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[ CAS No. 1342836-25-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1342836-25-2
Chemical Structure| 1342836-25-2
Chemical Structure| 1342836-25-2
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Product Details of [ 1342836-25-2 ]

CAS No. :1342836-25-2 MDL No. :MFCD28127790
Formula : C8H13N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ITFBGIMBWKOUMY-UHFFFAOYSA-N
M.W : 183.21 Pubchem ID :64525866
Synonyms :

Calculated chemistry of [ 1342836-25-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.73
TPSA : 81.0 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.51 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -2.33
Solubility : 0.854 mg/ml ; 0.00466 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.78
Solubility : 3.07 mg/ml ; 0.0167 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1342836-25-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P301+P312+P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1342836-25-2 ]

* 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 [ 1342836-25-2 ]

[ 1342836-25-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1342836-37-6 ]
  • [ 1342836-25-2 ]
YieldReaction ConditionsOperation in experiment
1.08 g With palladium 10% on activated carbon; hydrogen In methanol for 2h; 18 Example 18. tert-Butyl 5-amino-1H-pyrazole-3-carboxylate Example 18. tert-Butyl 5-amino-1H-pyrazole-3-carboxylate [0156] [0157] 2 g of 5-nitro-3-pyrazolecarboxylic acid are dissolved in THF (5 ml), then diluted with toluene (40 ml) and heated at reflux. 10.35 g of N,N-dimethylformamide-di-tert-butyl acetal are added dropwise and the mixture is heated under reflux for 8 h. After cooling to RT, the solvent is removed under reduced pressure and the residue is taken up in DCM. It is washed with water and twice with sat. NaHCO3 solution. The organic phase is dried over Na2SO4 and concentrated. The residue is purified by column chromatography (silica gel, MeOH:DCM=1-10:99-90). The 1.26 g of tert-butyl 5-nitro-1H-pyrazole-3-carboxylate thus obtained are dissolved in MeOH (10 ml) and admixed with 88 mg of palladium on carbon (10%). Hydrogenation is effected at hydrogen pressure 4.5 bar for 2 h. The solution is filtered and the solvent is removed under reduced pressure. Yield: 1.08 g; LC/MS (method J): m/z=128 (M-tBu); Rt=0.477 min
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