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[ CAS No. 77894-69-0 ] {[proInfo.proName]}

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Chemical Structure| 77894-69-0
Chemical Structure| 77894-69-0
Structure of 77894-69-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77894-69-0 ]

CAS No. :77894-69-0 MDL No. :MFCD09870041
Formula : C8H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :FVIZXLDFWPPPDX-UHFFFAOYSA-N
M.W : 147.18 Pubchem ID :153838
Synonyms :

Calculated chemistry of [ 77894-69-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.4
TPSA : 43.84 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.77 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.92 mg/ml ; 0.0402 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.19 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 77894-69-0 ]

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 [ 77894-69-0 ]

* 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 [ 77894-69-0 ]
  • Downstream synthetic route of [ 77894-69-0 ]

[ 77894-69-0 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 581812-86-4 ]
  • [ 77894-69-0 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 2
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  • [ 77894-69-0 ]
  • [ 581810-82-4 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 3
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  • [ 581810-83-5 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 4
  • [ 581812-85-3 ]
  • [ 77894-69-0 ]
  • [ 581810-84-6 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 5
  • [ 581812-87-5 ]
  • [ 77894-69-0 ]
  • [ 581810-86-8 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 6
  • [ 581812-88-6 ]
  • [ 77894-69-0 ]
  • [ 581810-87-9 ]
  • [ 41748-71-4 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 7
  • [ 77894-69-0 ]
  • [ 82013-51-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
  • 8
  • [ 26120-43-4 ]
  • [ 77894-69-0 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen In ethanol for 2 h; To a solution of Description 21 (0.97 g, 5.5 mmol) in ethanol (50 ml) was added catalytic 10 percent palladium on carbon. The resulting slurry was stirred under a balloon of hydrogen for 2 hours. The catalyst was removed by filtration and the solvent evaporated and the product azeotroped with toluene to give the title compound as a pale brown solid (0.78 g, 96 percent). m/z (ES+) 148 (M + H+).
96% With hydrogen In ethanol for 2 h; To a solution of 1-METHYL-4-NITRO-LH-INDAZOLE (Description 26,0. 97 g, 5.5 mmol) in ethanol (50 ml) was added catalytic 10 percent palladium on carbon. The resulting slurry was stirred under a balloon of hydrogen for 2 hours. The catalyst was removed by filtration, the solvent evaporated and traces of ethanol removed azeotropically by addition, then evaporation of toluene to give the title compound as a pale brown solid (0.78 g, 96 percent).'H NMR (400 MHz, CDCL3) 8 4.01 (3H, s), 4.11 (2H, br s), 6.33 (1H, d, J 7. 4), 6.77 (1H, d, J 8. 4), 7.17 (1H, dd, J 8. 4 and 7.4), 7.91 (1H, s); 77LEZ (ES+) 148 (M + H+).
80% With palladium on activated charcoal; hydrogen In methanol; dichloromethane at 20℃; for 24 h; 1-Methyl-4-nitro-1H-indazole (849 mg,3.85 mmol) was dissolved in methanol/dichloromethane (30 mL, v:v = 1:1)and Pd/C (500 mg) was added. The resulting mixture was treated with H2(approx. 1bar) at rt for 24 h. Subsequently, the catalyst was filtered and thesolvent was removed to yield 4-amino-1-methyl-1H-indazole (567 mg,80percent) as colorless solid. Rf= 0.24 (Toluene/EtOAc 3:2); dH (400MHz, CDCl3) 4.02 (s, 3H, CH3), 6.34 (d, 3J5,6 = 7.4 Hz, 1H, H-5), 6.78(d, 3J6,7 = 8.4Hz, 1H, H-7), 7.18 (dd, 3J6,5= 7.4 Hz, 3J6,7= 8.4 Hz, 1H, H-6), 7.91 (s, 1H, H-3)
Reference: [1] Patent: WO2004/46133, 2004, A1, . Location in patent: Page 28
[2] Patent: WO2005/28445, 2005, A2, . Location in patent: Page/Page column 36
[3] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[4] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
[5] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 17, p. 6025 - 6035
[6] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 740 - 743
[7] Tetrahedron, 1980, vol. 36, p. 3523 - 3534
[8] Patent: WO2007/42906, 2007, A1, . Location in patent: Page/Page column 35
  • 9
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Reference: [1] Patent: WO2010/45401, 2010, A1, . Location in patent: Page/Page column 38
[2] Patent: WO2010/45402, 2010, A1, . Location in patent: Page/Page column 36
  • 10
  • [ 2942-40-7 ]
  • [ 77894-69-0 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[2] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[3] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
[4] Journal of Medicinal Chemistry, 2002, vol. 45, # 3, p. 740 - 743
[5] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 17, p. 6025 - 6035
[6] Patent: US2004/157849, 2004, A1,
  • 11
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  • [ 77894-69-0 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[2] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 17, p. 6025 - 6035
[4] Patent: US2004/157849, 2004, A1,
  • 12
  • [ 26120-43-4 ]
  • [ 7440-44-0 ]
  • [ 77894-69-0 ]
Reference: [1] Patent: US6933311, 2005, B2,
[2] Patent: US2004/157849, 2004, A1,
  • 13
  • [ 26120-43-4 ]
  • [ 77894-69-0 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
  • 14
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Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 240 - 249
  • 15
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  • [ 64-17-5 ]
  • [ 77894-69-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 57, p. 240 - 249
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