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[ CAS No. 114474-28-1 ] {[proInfo.proName]}

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Chemical Structure| 114474-28-1
Chemical Structure| 114474-28-1
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Product Details of [ 114474-28-1 ]

CAS No. :114474-28-1 MDL No. :MFCD11932600
Formula : C9H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :NIIAGRDJQKKSKU-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :13977013
Synonyms :

Calculated chemistry of [ 114474-28-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.43
TPSA : 54.7 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.08 mg/ml ; 0.00676 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 1.99 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0662 mg/ml ; 0.000416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 114474-28-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114474-28-1 ]

* 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.

  • Upstream synthesis route of [ 114474-28-1 ]
  • Downstream synthetic route of [ 114474-28-1 ]

[ 114474-28-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 114474-26-9 ]
  • [ 114474-28-1 ]
YieldReaction ConditionsOperation in experiment
94% at 20℃; To a suspension of 4-(4-Nitrophenyl)-1H-pyrazole (8.3 g, 43.88 mmol) in MeOH/DME (2:1 v/v) was added 10percent Pd/C (wet, 415 mg). The reaction flask was purged with vacuum then filled with H2 from a balloon. This was done a total of 3 times. The reaction mixture was stirred at rt and checked by LC-MS for formation of the amine. After stirring for 2.5 at rt, LC-MS and tlc showed that there is a minor amount of SM in the reaction. An additional amount of catalyst (200 mg) was added to the reaction mixture and the reaction vessel was filled with H2 as before. The reaction was checked after 2h for disappearance of the remaining SM. At this time, the reaction was complete. The mixture was filtered on Celite and the Celite was washed with MeOH. The solvent was removed in vacuo to give 6.59 g (94percent) of a yellow solid. ‘H NIVIR (400 MHz, DMSO-d6) ö 12.68 (b, 1H), 7.80 (s, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.54 (d, J = 8.0 Hz, 2H), 4.97 (s, 2H). MS (ES+) m/e 160 (M+H)+.
94% With palladium 10% on activated carbon; hydrogen In methanol; 1,2-dimethoxyethane at 20℃; for 2 h; [0092] To a suspension of 4-(4-Nitrophenyl)-lH-pyrazole (8.3 g, 43.88 mmol) in MeOH/DME (2: 1 v/v) was added 10percent Pd/C (wet, 415 mg). The reaction flask was purged with vacuum then filled with from a balloon. This was done a total of 3 times. The reaction mixture was stirred at rt and checked by LC-MS for formation of the amine. After stirring for 2.5 at rt, LC-MS and tic showed that there is a minor amount of SM in the reaction. An additional amount of catalyst (200 mg) was added to the reaction mixture and the reaction vessel was filled with as before. The reaction was checked after 2h for disappearance of the remaining SM. At this time, the reaction was complete. The mixture was filtered on Celite and the Celite was washed with MeOH. The solvent was removed in vacuo to give 6.59 g (94percent) of a yellow solid. 1H NMR (400 MHz, DMSO-d6) δ 12.68 (b, 1H), 7.80 (s, 2H), 7.23 (d, J = 8.0 Hz, 2H), 6.54 (d, J = 8.0 Hz, 2H), 4.97 (s, 2H). MS (ES+) m/e 160 (M+H)+.
Reference: [1] Patent: WO2016/210331, 2016, A1, . Location in patent: Paragraph 0087; 0088
[2] Patent: WO2016/210330, 2016, A1, . Location in patent: Paragraph 0091-0092
[3] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 616 - 619
  • 2
  • [ 104-03-0 ]
  • [ 114474-28-1 ]
Reference: [1] Patent: WO2016/210331, 2016, A1,
[2] Patent: WO2016/210330, 2016, A1,
  • 3
  • [ 676605-99-5 ]
  • [ 114474-28-1 ]
Reference: [1] Patent: WO2016/210331, 2016, A1,
[2] Patent: WO2016/210330, 2016, A1,
  • 4
  • [ 93072-94-7 ]
  • [ 114474-28-1 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, # 1-12, p. 616 - 619
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