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[ CAS No. 97421-16-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 97421-16-4
Chemical Structure| 97421-16-4
Chemical Structure| 97421-16-4
Structure of 97421-16-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 97421-16-4 ]

CAS No. :97421-16-4 MDL No. :MFCD08700622
Formula : C6H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :OEXNVHXUPNHOPP-UHFFFAOYSA-N
M.W : 125.17 Pubchem ID :13469826
Synonyms :

Calculated chemistry of [ 97421-16-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.51
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.25
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.11
Log Po/w (SILICOS-IT) : 0.05
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 9.52 mg/ml ; 0.0761 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 23.2 mg/ml ; 0.186 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 18.5 mg/ml ; 0.148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 97421-16-4 ]

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 [ 97421-16-4 ]

* 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.

  • Upstream synthesis route of [ 97421-16-4 ]
  • Downstream synthetic route of [ 97421-16-4 ]

[ 97421-16-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 97421-21-1 ]
  • [ 97421-16-4 ]
YieldReaction ConditionsOperation in experiment
95% With palladium on activated charcoal; hydrogen In methanol at 20℃; for 3 h; Into a 25 mL round-bottom flask were placed a solution of intermediate 53.3 (200 mg, 1.29 mmol, 1.00 equiv) in methanol (4 mL) and palladium on charcoal (40 mg). To the above mixture H2 (g) was introduced, and the reaction was stirred for 3 h at room temperature. The solids were filtered and resulting filtrate was concentrated under vacuum to provide 154 mg (95percent) of intermediate 53.3 as pink oil.
94% With palladium 10% on activated carbon; hydrogen In ethanol at 25℃; for 12 h; Under hydrogen (1 atm), to a solution of compound 41-b (1.1 g, 8.8 mmol) in ethanol (20 mL) was added 10percent Pd—C (0.2 g). The mixture was stirred at 25° C. for 12 hours, and then filtrated, the filtrate was concentrated under reduced pressure to give compound 41-a (830 mg, yield: 94percent), which was used directly for the next step without purification. LC-MS (ESI): m/z=126 [M+H]+.
91% With palladium on activated charcoal; hydrogen In methanol at 20℃; for 2 h; Synthesis of Compound 6.2. Into a 500-mL round-bottom flask purged and maintained with an inert atmosphere of nitrogen was placed 4-nitro-l-(propan-2-yl)-lH- pyrazole (6.1) (3.0 g, 19.34 mmol, 1.00 equiv), palladium on carbon (200 mg), and methanol (250 mL). The flask was evacuated and flushed three times with nitrogen, followed by flushing with hydrogen. The mixture was stirred 2 h at room temperature under an atmosphere of hydrogen (balloon). The resulting solution was stirred for 2 h at room temperature. The solids were filtered off. Then the resulting mixture was concentrated in vacuo. This provided 2.2 g (91percent) of l-(propan-2-yl)-lH-pyrazol-4-amine (6.2) as red oil.
Reference: [1] Patent: WO2015/48281, 2015, A1, . Location in patent: Paragraph 00510; 00512
[2] Patent: US2015/336982, 2015, A1, . Location in patent: Paragraph 0301; 0303
[3] Patent: WO2017/4134, 2017, A1, . Location in patent: Paragraph 00293
[4] Patent: WO2006/40520, 2006, A1, . Location in patent: Page/Page column 123-124
[5] Patent: WO2007/99326, 2007, A1, . Location in patent: Page/Page column 112
[6] Patent: WO2007/99317, 2007, A1, . Location in patent: Page/Page column 102
[7] Patent: WO2007/99335, 2007, A1, . Location in patent: Page/Page column 99
[8] Tetrahedron Letters, 2008, vol. 49, # 18, p. 2996 - 2998
[9] Patent: US2009/76075, 2009, A1, . Location in patent: Page/Page column 42
[10] Patent: US2010/152159, 2010, A1, . Location in patent: Page/Page column 12; 13
[11] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 10013 - 10030
[12] Patent: EP3048105, 2016, A1, . Location in patent: Paragraph 0298; 0299
[13] Journal of Medicinal Chemistry, 2018, vol. 61, # 1, p. 140 - 157
[14] Patent: US2018/208604, 2018, A1, . Location in patent: Paragraph 0255-0256
[15] Patent: WO2007/113565, 2007, A1, . Location in patent: Page/Page column 115
  • 2
  • [ 75-30-9 ]
  • [ 97421-16-4 ]
Reference: [1] Patent: US2010/317680, 2010, A1,
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