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[ CAS No. 5757-85-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5757-85-7
Chemical Structure| 5757-85-7
Chemical Structure| 5757-85-7
Structure of 5757-85-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5757-85-7 ]

CAS No. :5757-85-7 MDL No. :MFCD20705804
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :OYNYFPQRPFDYEK-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :58856095
Synonyms :

Calculated chemistry of [ 5757-85-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.37
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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.0 mg/ml ; 0.00621 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.49 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.522 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 5757-85-7 ]

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 [ 5757-85-7 ]

* 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 [ 5757-85-7 ]
  • Downstream synthetic route of [ 5757-85-7 ]

[ 5757-85-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5757-84-6 ]
  • [ 5757-85-7 ]
YieldReaction ConditionsOperation in experiment
340 mg With palladium on activated charcoal; hydrazine hydrate In ethanol at 50℃; for 1.5 h; Inert atmosphere Example 307b
1,3-Dimethyl-1H-indazol-5-amine 307b
To a solution of 307a (crude, 2.5 mmol) in ethanol (95percent, 30 mL) was added NH2NH2 water (1.25 g, 25.0 mmol), Pd/C (100 mg) under nitrogen protection.
The mixture was stirred at 50 °C for 1.5 h.
It was then cooled to room temperature and filtered through a pad of CELITE®.
The filtrate was concentrated under reduced pressure and the residue was recrystallized from anhydrous ethanol (5 mL) to afford 307b as white solid (340 mg, 84percent over two steps). MS-ESI: [M+H]+ 162.3
Reference: [1] Patent: EP2773638, 2015, B1, . Location in patent: Paragraph 1247; 1249
  • 2
  • [ 23082-50-0 ]
  • [ 5757-85-7 ]
Reference: [1] Patent: EP2773638, 2015, B1,
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