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[ CAS No. 473416-12-5 ] {[proInfo.proName]}

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Chemical Structure| 473416-12-5
Chemical Structure| 473416-12-5
Structure of 473416-12-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 473416-12-5 ]

CAS No. :473416-12-5 MDL No. :MFCD07371609
Formula : C9H8N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LPLOEZPPYOSNEW-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :22260640
Synonyms :
Chemical Name :Methyl 1H-indazole-5-carboxylate

Calculated chemistry of [ 473416-12-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 54.98 ?2

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.919 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.875 mg/ml ; 0.00497 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 473416-12-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 473416-12-5 ]

* 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 [ 473416-12-5 ]

[ 473416-12-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 473416-12-5 ]
  • [ 1086391-06-1 ]
YieldReaction ConditionsOperation in experiment
80% With N-Bromosuccinimide; In tetrahydrofuran; at 20℃; A mixture of compound 1 (1.7 g, 0.01 mol) and NBS (2.1 g, 0.012 mol) in THF (10 ml) was stirred at r.t. overnight. The mixture was concentrated to yield a residue, to which was added DCM (5 ml). After stirring for 30 min, the solution was filtered to yield compound 2 (1.9 g, 80%) as a light yellow solid.
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