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[ CAS No. 938061-94-0 ]

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Chemical Structure| 938061-94-0
Chemical Structure| 938061-94-0
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Product Details of [ 938061-94-0 ]

CAS No. :938061-94-0 MDL No. :MFCD13176947
Formula : C8H7BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :DIGXMSCAORNNLD-UHFFFAOYSA-N
M.W :227.06 Pubchem ID :59831776
Synonyms :

Calculated chemistry of [ 938061-94-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.29
TPSA : 37.91 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.34
Solubility : 0.103 mg/ml ; 0.000454 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.231 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0287 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 938061-94-0 ]

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 [ 938061-94-0 ]

* 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 [ 938061-94-0 ]
  • Downstream synthetic route of [ 938061-94-0 ]

[ 938061-94-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 938061-93-9 ]
  • [ 938061-94-0 ]
YieldReaction ConditionsOperation in experiment
98% With lithium hydroxide; water In tetrahydrofuran at 20℃; for 17 h; Heating / reflux Synthesis of 4-Bromo-3-methoxy-1-H-indazole (CLXXXVI)
To a stirring solution of 4-Bromo-3-methoxy-indazole-1-carboxylic acid ethyl ester CLXXXV (1.27 g, 4.14 mmol) in THF (28 ml) and H2O (9 ml) was added LiOH (397 mg, 16.6 mmol).
The reaction mixture was stirred at reflux for 2 hours then at room temperature for 15 hours.
The mixture was concentrated.
The residue was diluted with EtOAc (50 ml), washed with HCl (1M) and brine, dried over MgSO4, filtered and concentrated affording 4-Bromo-3-methoxy-1-H-indazole CLXXXVI as an off-white solid (98percent yield), which was used without further purification in the next step.
Reference: [1] Patent: US2007/123527, 2007, A1, . Location in patent: Page/Page column 89
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