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[ CAS No. 127425-74-5 ] {[proInfo.proName]}

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Chemical Structure| 127425-74-5
Chemical Structure| 127425-74-5
Structure of 127425-74-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127425-74-5 ]

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Product Citations

Product Details of [ 127425-74-5 ]

CAS No. :127425-74-5 MDL No. :MFCD18208171
Formula : C9H6BrFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :CILPXFZGSHPJOA-UHFFFAOYSA-N
M.W : 229.05 Pubchem ID :58614053
Synonyms :

Calculated chemistry of [ 127425-74-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.15
TPSA : 17.07 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.151 mg/ml ; 0.000661 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.79 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0127 mg/ml ; 0.0000556 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 127425-74-5 ]

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 [ 127425-74-5 ]

* 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 [ 127425-74-5 ]

[ 127425-74-5 ] Synthesis Path-Downstream   1~12

  • 1
  • 3-(3-bromo-2-fluorophenyl)propanoyl chloride [ No CAS ]
  • [ 127425-74-5 ]
YieldReaction ConditionsOperation in experiment
86% With aluminum (III) chloride; In dichloromethane; at 0 - 20℃; for 3.33333h; To the solution of intermediate AF U3-BROMO-2-FLUOROPHENYL) acetic acid] (150 mg, 0. 61 MMOL) in CH2CI2 (10 mL) was added thionyl chloride (0. 13 mL, 1. 82 MMOL) and 2 drops of DMF. The mixture was stirred at rt overnight and concentrated down. The residue was dissolved in CH2CI2 (5 mL) and then added to a cold solution of AICI3 in CH2CI2 (5 mL). The reaction mixture was stirred at 0C for 20 min and then at rt for 3 h, poured into ice water and the mixture was extracted with CH2CI2. The organic layer was washed with saturated NAHC03, brine, dried over NA2SO4, filtered and concentrated down. Chromatography using a Biotage cartridge (25S) with the EtOAc/Hexane (10/90) afforded 5-bromo-4-fluoroindan- 1-one (120 mg, 86%). GC/MS [Exact Mass] 228 ;'H-NMR (DMSO-d6) 8 7. 74 (m, 1H), 7. 40 (d, 1H), 3. 12 (t, 2H), 2. 68 (m, 2H).
With aluminum (III) chloride; In dichloromethane; for 1.5h;Reflux; A solution of crude 3-(3-bromo-2-fluorophenyl)propanoyl chloride (hg, 41.4 mmol) in dichloromethane (150 ml) was added dropwise to a refluxing suspension of A1C13 (8.29 g, 62.1 mmol) in dichloromethane (200 ml). The mixture was refluxed for 1.5 hours, poured into ice/concentrated hydrochloric acid and extracted with dichloromethane. The organic layers werecombined and concentrated under reduced pressure. The residue was purified by silica gel column chromatography to afford the title compound.
  • 2
  • [ 1261814-91-8 ]
  • [ 127425-74-5 ]
  • 3
  • [ 149947-15-9 ]
  • [ 127425-74-5 ]
  • 4
  • [ 127425-74-5 ]
  • ethyl 5-bromo-4-fluoro-1-hydroxy-2,3-dihydro-1H-indene-1-carboximidate hydrochloride [ No CAS ]
  • 5
  • [ 127425-74-5 ]
  • 5-bromo-4-fluoro-2,3-dihydrospiro[indene-1,5'-oxazolidine]-2',4'-dione [ No CAS ]
  • 6
  • [ 127425-74-5 ]
  • tert-butyl 2-{5-bromo-4-fluoro-3',5'-dioxo-2,3-dihydrospiro[indene-1,2'-[1,4]oxazolidin]-4'-yl}acetate [ No CAS ]
  • 7
  • [ 127425-74-5 ]
  • 2-(5-((diphenylmethylene)amino)-4-fluoro-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidine] -3'-yl) tert-butyl acetate [ No CAS ]
  • 8
  • [ 127425-74-5 ]
  • tert-butyl 2-{5-amino-4-fluoro-3',5'-dioxo-2,3-dihydrospiro[indene-1,2'-[1,4]oxazolidin]-4'-yl}acetate [ No CAS ]
  • 9
  • [ 127425-74-5 ]
  • tert-butyl 2-{4-fluoro-5-[(methylcarbamoyl)amino]-3',5'-dioxo-2,3-dihydrospiro[indene-1,2'-[1,4]oxazolidin]-4'-yl}acetate [ No CAS ]
  • 10
  • [ 127425-74-5 ]
  • (S)-2-(4-fluoro-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidine]-3'-yl) tert-butyl acetate [ No CAS ]
  • 11
  • [ 127425-74-5 ]
  • (R)-2-(4-fluoro-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidine]-3'-yl) tert-butyl acetate [ No CAS ]
  • 12
  • [ 127425-74-5 ]
  • (S)-2-(4-fluoro-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidine]-3'-yl) acetic acid [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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