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[ CAS No. 885520-26-3 ] {[proInfo.proName]}

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Chemical Structure| 885520-26-3
Chemical Structure| 885520-26-3
Structure of 885520-26-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885520-26-3 ]

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Product Details of [ 885520-26-3 ]

CAS No. :885520-26-3 MDL No. :MFCD07781445
Formula : C7H4F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :IVIBUEIPYSZJAI-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :24728423
Synonyms :

Calculated chemistry of [ 885520-26-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.01
TPSA : 28.68 ?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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 1.99
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.483 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 1.65 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0543 mg/ml ; 0.000352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 885520-26-3 ]

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 [ 885520-26-3 ]

* 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 [ 885520-26-3 ]

[ 885520-26-3 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 885520-26-3 ]
  • [ 1426417-11-9 ]
  • 2
  • [ 885520-26-3 ]
  • [ 887567-79-5 ]
YieldReaction ConditionsOperation in experiment
2.18 g With iodine; potassium hydroxide; In N,N-dimethyl-formamide; at 20℃; for 2h; Example 101.2-(4,6-Difiuoro-l-methyl-lH-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylisopropylamideStep 14 ,6 -Difluoro -3 -iodo - 1 H-indazo leTo a solution of 4,6-difluoro-l H-indazo le (1.16 g, 7.53 mmol) in DMF (60 ml) at room temperature was added potassium hydroxide ( 1.27 g, 22.6 mmol) and iodine (2.87 g, 11.3 mmol). The maroon reaction mixture was stirred at room temperature for 2 h then quenched with 10% aqueous Na2S203 and diluted with water. The mixture was extracted with EtOAc (2x). The combined organics were washed with water, sat LiCl, and sat NaCl, then dried over MgSC^ and concentrated to afford 2.18 g of 4,6-difluoro-3-iodo-l H-indazo le as a light brown solid.
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  • [ 1426422-22-1 ]
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  • [ 1426422-23-2 ]
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  • [ 1426422-24-3 ]
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  • [ 1426422-26-5 ]
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  • [ 58551-83-0 ]
  • [ 885520-26-3 ]
YieldReaction ConditionsOperation in experiment
47% Example 88.2-(4,6-Difluoro-l-methyl-lH-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid [(R)-2- (3-cyano-azetidin-l -yl)-l -methyl-2-oxo-ethyl]-amideStep 14,6-Difluoro-lH-indazoleTo a solution of 2,4,6-trifluorobenzaldehyde (0.80 g, 5.0 mmol) in 1 ,2-dimethoxyethane (10 mL) were added potassium carbonate (1.04 g, 7.5 mmol) and O-methylhydroxylamine hydrochloride (438 mg, 5.25 mmol). The reaction mixture was heated at 50C for 5 h then cooled to room temperature and filtered, rinsing with dichloromethane. The filtrate was concentrated. The residue was dissolved in 1 ,2-dimethoxyethane (10 mL) and hydrazine (0.17 mL, 5.5 mmol) was added. The reaction mixture was heated at 100C for 1.5 h. Additional hydrazine (0.17 mL, 5.5 mmol) was added and heating was continued for 30 min. Thereaction was cooled to room temperature, poured into water, and extracted with ethyl acetate. The organic layer was washed with sat LiCl and brine then dried over MgS04 and concentrated. The residue was purified by silica gel chromatography with 20% to 50% EtO Ac/heptane to provide 358 mg (47%) of 4,6- difluoro- lH-indazole as a light yellow solid. 1H NMR (DMSO-d6, 300 MHz): ? (ppm) 13.47 (br. s., 1H), 8.19 (s, 1H), 7.22 (d, J=9.1 Hz, 1H), 6.96 (td, J=10.0, 1.9 Hz, 1H).
  • 9
  • (rac)-methyl (2S,3S)-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate [ No CAS ]
  • [ 885520-26-3 ]
  • (2S,3S)-methyl-3-((2-(4,6-difluoro-1H-indazol-1-yl)-5-fluoropyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylate [ No CAS ]
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