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[ CAS No. 51941-85-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51941-85-6
Chemical Structure| 51941-85-6
Chemical Structure| 51941-85-6
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Product Details of [ 51941-85-6 ]

CAS No. :51941-85-6 MDL No. :MFCD07371580
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VWCOJYCOAQUSIU-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :12689371
Synonyms :

Calculated chemistry of [ 51941-85-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.34
TPSA : 54.98 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.392 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.248 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0798 mg/ml ; 0.00042 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 51941-85-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51941-85-6 ]

* 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 [ 51941-85-6 ]

[ 51941-85-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 110-91-8 ]
  • [ 51941-85-6 ]
  • [ 51941-97-0 ]
YieldReaction ConditionsOperation in experiment
Heating;
  • 2
  • [ 51941-85-6 ]
  • 5-Methyl-1H-indazole-3-carboxylic acid hydroxyamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; hydroxylamine; sodium In methanol for 15h; Heating;
YieldReaction ConditionsOperation in experiment
Rk. m. aliph. u. aromat. Aminen;
YieldReaction ConditionsOperation in experiment
53%
aus 5-Methylindazol-3-carbonsaeure;
5-Methyl-indazol-carbonsaeure-(3) in MeOH, konz. H2SO4 (7h, Sdt.);
3-Carboxy-5-methyl-indazol, konz. H2SO4 in sd. MeOH;

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