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[ CAS No. 10420-33-4 ] {[proInfo.proName]}

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Chemical Structure| 10420-33-4
Chemical Structure| 10420-33-4
Structure of 10420-33-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10420-33-4 ]

CAS No. :10420-33-4 MDL No. :MFCD00008448
Formula : C8H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :XREKLQOUFWBSFH-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :112039
Synonyms :

Calculated chemistry of [ 10420-33-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.34
TPSA : 69.67 ?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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 59.0 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (Ali) : -0.84
Solubility : 27.3 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 28.2 mg/ml ; 0.15 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 10420-33-4 ]

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 [ 10420-33-4 ]

* 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 [ 10420-33-4 ]

[ 10420-33-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 10420-33-4 ]
  • [ 1203705-55-8 ]
  • [ 1364597-15-8 ]
YieldReaction ConditionsOperation in experiment
54.2% toluene-4-sulfonic acid; In xylene; for 8.0h;Reflux; Methyl 2-(2-bromo-7-hydroxy-5-methylpyrazolo / ,5-aj 'pyrimidin-6-y I) acetate.; To a solution of 3-bromo-lH-pyrazol-5-amine (0.2 g, 1.235 mmol) and dimethyl 2- acetylsuccinate (0.697 g, 3.70 mmol) in xylene (10 mL) was added -toluenesulfonic acid monohydrate (2 mg, 10.51 muiotaetaomicron). The reaction mixture was heated at reflux under a Dean-Stark trap for 8 h. The solid was filtered and washed with hexanes to afford the title compound (0.201 g, 54.2%). ? NMR (400 MHz, MeOD) delta ppm 2.37 (3 H, s), 3.65 (2 H, s), 3.71 (3 H, s), 6.20 (1 H, s).
54.2% With toluene-4-sulfonic acid; In 5,5-dimethyl-1,3-cyclohexadiene; for 8.0h;Reflux; Dean-Stark; Methyl 2-(2-bromo-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)acetate To a solution of <strong>[1203705-55-8]3-bromo-1H-pyrazol-5-amine</strong> (0.2 g, 1.235 mmol) and dimethyl 2-acetylsuccinate (0.697 g, 3.70 mmol) in xylene (10 mL) was added p-toluenesulfonic acid monohydrate (2 mg, 10.51 mumol). The reaction mixture was heated at reflux under a Dean-Stark trap for 8 h. The solid was filtered and washed with hexanes to afford the title compound (0.201 g, 54.2%). 1H NMR (400 MHz, MeOD) delta 2.37 (3H, s), 3.65 (2H, s), 3.71 (3H, s), 6.20 (1H, s).
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