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[ CAS No. 511249-17-5 ]

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3d Animation Molecule Structure of 511249-17-5
Chemical Structure| 511249-17-5
Chemical Structure| 511249-17-5
Structure of 511249-17-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 511249-17-5 ]

CAS No. :511249-17-5 MDL No. :MFCD16620004
Formula : C9H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :CCQKLBKIVZTVQH-UHFFFAOYSA-N
M.W :161.20 Pubchem ID :53393794
Synonyms :

Calculated chemistry of [ 511249-17-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.21
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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.35 mg/ml ; 0.00835 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 3.17 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.502 mg/ml ; 0.00311 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 511249-17-5 ]

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 [ 511249-17-5 ]

* 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.

  • Downstream synthetic route of [ 511249-17-5 ]

[ 511249-17-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 511249-17-5 ]
  • C13H9Cl2F3N4 [ No CAS ]
  • C22H19ClF3N7 [ No CAS ]
  • 2
  • [ 511249-17-5 ]
  • methyl (2R)-glycidate [ No CAS ]
  • [ 945928-52-9 ]
YieldReaction ConditionsOperation in experiment
22% With lithium trifluoromethanesulfonate In acetonitrile at 50℃; 5.3 Step 3: Preparation of (R)-methyl 3-(l-ethyl-lH-indazol-5-ylamino)-2-hydroxypropanoate.(R)-Methyl oxirane-2-carboxylate (1.11 mL, 0.0127 mol), l-ethyl-lH-indazol-5- amine (2.05 g, 0.0127 mol) and lithium trifluoromethanesulfonate (1.98 g, 0.0127 mol) in acetonitrile (25 mL) are stirred and heated at 50 0C overnight. The reaction is diluted with ethyl acetate, washed with water and brine, the organic layer dried (Mg2SO4) and evaporated. The residue is purified by flash chromatography (50% EtOAc/Hexanes) to give the title compound (0.735 g, 22%); HPLC (SYMMETRY C18 3.5 μM, 4.6 x 30 mm column; gradient elution 2%-98% MeCN with 0.1% TFA over 10 min; 2 mL/min rate): retention time = 2.80 min; MS for C13H17N3O3InZz 264.3(M+H)+.
  • 3
  • [ 5228-51-3 ]
  • [ 511249-17-5 ]
YieldReaction ConditionsOperation in experiment
99% With iron; ammonium chloride In ethanol; water at 80℃; for 1h; 5.2 Step 2: Preparation of 1 -ethyl- lH-indazol-5-amine.Iron powder (5.17 g, 0.0926 mol) is added to a solution of l-ethyl-5-nitro-lH- indazole (4.75 g, 0.0231 mol) and ammonium chloride (12.4 g, 0.231 mol) in ethanol (175 mL) and water (75 mL) at 80 0C. The mixture is vigorously stirred and heated for 1 hour, diluted with dichloromethane (500 mL) and filtered. The organic layer is separated, dried (Mg2SO4) and evaporated to afford the title compound (4.06 g, 99%); HPLC (SYMMETRY Ci8 3.5 μM, 4.6 x 30 mm column; gradient elution 2%-98% MeCN with 0.1% TFA over 10 min; 2 mL/min rate): retention time = 2.52 min; MS for C9HϖN3m/z 162.2(M+H)+.
91% With hydrazine In methanol for 3h; Heating;
  • 4
  • [ 511249-17-5 ]
  • [ 556-61-6 ]
  • [ 1046454-21-0 ]
YieldReaction ConditionsOperation in experiment
90% In methanol Heating;
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