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[ CAS No. 1355583-13-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1355583-13-9
Chemical Structure| 1355583-13-9
Chemical Structure| 1355583-13-9
Structure of 1355583-13-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1355583-13-9 ]

CAS No. :1355583-13-9 MDL No. :MFCD22690571
Formula : C9H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :INAKIXQUXLAVOP-UHFFFAOYSA-N
M.W : 226.05 Pubchem ID :66664943
Synonyms :

Calculated chemistry of [ 1355583-13-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.4
TPSA : 12.89 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.022 mg/ml ; 0.0000971 mol/l
Class : Moderately soluble
Log S (Ali) : -3.37
Solubility : 0.0962 mg/ml ; 0.000426 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00327 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1355583-13-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1355583-13-9 ]

* 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 [ 1355583-13-9 ]

[ 1355583-13-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1355583-13-9 ]
  • [ 73183-34-3 ]
  • [ 1801923-56-7 ]
YieldReaction ConditionsOperation in experiment
100% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 110℃; for 1.5h; Inert atmosphere; 196.A Procedure A2: Preparation of 5-(tetramethyl- 1, 3,2-dioxaborolan-2-yI)- IH-indazole General procedure: In a pressure tube, 5-bromo-1 H-indazole (400 mg, 2 mmol), bis(pinacolato)diboron (773 mg, 3 mmol) and KOAc (598 mg, 6 mmol) were dissolved in 40 mL of dry DMF and sparged with argon for 10 mi Pd(dppf)012 (149 mg, 0.2 mmol) was added in one portion, and the reactionmixture was sparged with argon for additional 3 mm. The pressure tube was capped and the reaction mixture was heated at 10000 overnight. After full conversion (monitored by LOMS), the reaction mixture was filtered throught Celite and the filtrate was concentrated under reduced pressure. The residue was dissolved in EtOAc and co-evaporated with silica. Product was purified by column chromatography, eluting with hexane:EtOAc (0-50%) to afford the title product asa white solid (0.5 g, 2 mmol, quant.). ESI-MS: 245.1 [M+H]+. 1 H NMR (300 MHz, DMSO-d6) 613.15 (s, 1H), 8.16 (s, 1H), 8.12 (s, 1H), 7.61 (dd, J = 8.4, 1.1 Hz, 1H), 7.52 (dt, J = 8.4, 1.0 Hz,1H), 1.31 (s, 12H).
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