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[ CAS No. 959430-67-2 ] {[proInfo.proName]}

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Chemical Structure| 959430-67-2
Chemical Structure| 959430-67-2
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Product Details of [ 959430-67-2 ]

CAS No. :959430-67-2 MDL No. :MFCD16619928
Formula : C6H5ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :YTJDHSWUMLKUCQ-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :59594438
Synonyms :

Calculated chemistry of [ 959430-67-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.6
TPSA : 43.6 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.03 mg/ml ; 0.00609 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.69 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.776 mg/ml ; 0.0046 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 959430-67-2 ]

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 [ 959430-67-2 ]

* 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.

  • Upstream synthesis route of [ 959430-67-2 ]
  • Downstream synthetic route of [ 959430-67-2 ]

[ 959430-67-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5399-92-8 ]
  • [ 74-88-4 ]
  • [ 23000-43-3 ]
  • [ 959430-67-2 ]
YieldReaction ConditionsOperation in experiment
22% With caesium carbonate In N,N-dimethyl-formamide at 0℃; for 3 h; Compound 80; 4-Chloro-2-methyl-2H-pyrazolo[3,4-d]pyrimidine; Compound 81; 4-Chloro-1-methyl-2H-pyrazolo[3,4-d]pyrimidine; Cesium carbonate (Acros, 2.12 g, 6.51 mmol) was added to compound 79 (1.00 g, 5.9 mmol) in N,N-dimethylformamide (Acros, 30 mL) at 0° C. followed immediately by methyl iodide (Acros, 1.01 g, 7.1 mmol). The mixture was stirred for three hours. Cesium carbonate was removed by filtration and the filter cake was washed with a small amount of DMF. The filtrate and washings were concentrated and the reaction mixture was subjected to flash chromatography on silica gel (gradient elution 9:1 to 4:1 to 0:1 dichloromethane:ethyl acetate) to afford two white solids: Compound 80 (220 mg, 22percent) elutes second and Compound 81 (663 mg, 67percent) elutes first. Compound 80: mp 196-200° C.; MS (ES+calculated: 168.59; found: 169.57 M+H). HPLC (100percent purity, retention time 4.627 minutes-Method B); 1H NMR (300 MHz, DMSO-d6): 8.91 (s, 1H), 8.90 (s, 1H), 4.25 (s, 3H). Compound 81: mp 97-99° C.; MS (ES+calculated: 168.59; found: 169.37 M+H). HPLC (100percent purity, retention time 6.582 minutes-Method B); 1H NMR (400 MHz, DMSO-d6) δ 8.98 (s, 1H), 8.48 (s, 1H), 4.09 (s, 3H).
Reference: [1] Patent: US2007/281949, 2007, A1, . Location in patent: Page/Page column 37
[2] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
[3] Journal of Organic Chemistry, 2018, vol. 83, # 12, p. 6334 - 6353
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