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[ CAS No. 42754-96-1 ] {[proInfo.proName]}

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Chemical Structure| 42754-96-1
Chemical Structure| 42754-96-1
Structure of 42754-96-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 42754-96-1 ]

CAS No. :42754-96-1 MDL No. :MFCD09835493
Formula : C5H2Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :CTYPROOLWJDUTA-UHFFFAOYSA-N
M.W : 189.00 Pubchem ID :12066449
Synonyms :

Calculated chemistry of [ 42754-96-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.7
TPSA : 54.46 ?2

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.22 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.259 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0752 mg/ml ; 0.000398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 42754-96-1 ]

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 [ 42754-96-1 ]

* 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 [ 42754-96-1 ]

[ 42754-96-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 53332-78-8 ]
  • [ 42754-96-1 ]
  • 6-chloro-N-(thiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 125℃; for 3h;Sealed tube; Inert atmosphere; Example 16.6-Chloro-N-(thiazol-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine A mixture of 4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine (53.6 mg, 0.284 mmol), <strong>[53332-78-8]2-(aminomethyl)thiazole dihydrochloride</strong> (75.4 mg, 0.403 mmol) and DIPEA (0.30 mL, 1.72 mmol) in 1,4-dioxane (1.2 mL) was heated in a sealed tube at 125 C for 3 h, then cooled to room temperature. The solvents were removed by rotary evaporation, and the crude residue was purified by chromatography on silica gel (gradient 0-10% MeOH in dichloromethane). The product isolated from chromatography was dissolved in acetonitrile/water, frozen and lyophilized, then dried under vacuum at 75 C for 16 h to afford the title compound (45.5 mg, 60%) as an off-white solid: ESI MS [M+H]+ m/z 267; 1H NMR (300 MHz, DMSO-d6) G 13.63 (br s, 1H), 9.52 (t, J = 5.9 Hz, 1H), 8.17 (s, 1H), 7.77 (d, J = 3.2 Hz, 1H), 7.66 (d, J = 3.3 Hz, 1H), 4.98 (d, J = 6.0 Hz, 2H).
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