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[ CAS No. 20357-21-5 ] {[proInfo.proName]}

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Chemical Structure| 20357-21-5
Chemical Structure| 20357-21-5
Structure of 20357-21-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20357-21-5 ]

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Product Details of [ 20357-21-5 ]

CAS No. :20357-21-5 MDL No. :MFCD09040530
Formula : C7H4BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WRIAMYXQKSDDRP-UHFFFAOYSA-N
M.W : 230.02 Pubchem ID :15063174
Synonyms :

Calculated chemistry of [ 20357-21-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.35
TPSA : 62.89 ?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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 2.04 mg/ml ; 0.00887 mol/l
Class : Soluble
Log S (Ali) : -1.77
Solubility : 3.86 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.597 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 20357-21-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20357-21-5 ]

* 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 [ 20357-21-5 ]

[ 20357-21-5 ] Synthesis Path-Downstream   1~13

  • 1
  • <i>N</i>-(2-bromo-6-nitro-benzyl)-aniline [ No CAS ]
  • [ 20357-21-5 ]
  • 2
  • [ 109513-33-9 ]
  • [ 20357-21-5 ]
  • 3
  • [ 20357-21-5 ]
  • [ 135484-74-1 ]
  • 5
  • [ 20357-21-5 ]
  • [ 107-21-1 ]
  • [ 135484-72-9 ]
  • 6
  • [ 51223-59-7 ]
  • [ 20357-21-5 ]
  • N-(2-[1-(2-Bromo-6-nitro-phenyl)-meth-(E)-ylidene]-amino}-4-chloro-phenyl)-acetamide [ No CAS ]
  • 7
  • [ 20357-21-5 ]
  • [ 87049-66-9 ]
  • N-(2-[1-(2-Bromo-6-nitro-phenyl)-meth-(E)-ylidene]-amino}-5-chloro-phenyl)-acetamide [ No CAS ]
  • 8
  • [ 20357-21-5 ]
  • [ 95-54-5 ]
  • N-(2-Bromo-6-nitrobenzylidene)-o-phenylenediamine [ No CAS ]
  • 10
  • [ 109513-33-9 ]
  • [ 20357-21-5 ]
  • 11
  • [ 20357-21-5 ]
  • [ 90965-06-3 ]
  • [ 916978-57-9 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In methanol; at 20℃; for 2h; Example 36; This example describes the synthesis of Acetylene 12: To a stirred solution of 10 (5.48 g, 23.6 mmol), K2CO3 (6.52 g, 47.2 mmol), and MeOH (236 mL) was added diazophosphonate reagent 11 (5.44 g, 28.3 mmol) at r.t. After 2 h, the solution was diluted with EtOAc (100 mL) and washed with sat. aq. NaHCO3 (100 mL), H2O (100 mL) and sat. aq. NaCl (100 mL). The dried extract (MgSO4) was concentrated in vacuo and purified by chromatography over silica gel, eluting with 50percent CH2Cl2 / Hexanes to give 12 (4.53 g, 20.0 mmol, 85percent) as a pale yellow solid. MP 110-110.50C; IR (neat) 2115, 1526, 1352 cm'1; 1H NMR (400 MHz, CDCl3) delta 7.94 (m, 2H), 7.39 (t, J= 8.2 Hz, IH), 3.86 (s, IH); 13C NMR (100 MHz, CDCl3) delta 152.3, 136.8, 129.6, 128.7, 123.2, 119.0, 90.7, 76.7; HRMS (CI+) calcd. for C8H5NO2Br (M+H) 225.9493, found 225.9504.
  • 13
  • [ 101975-16-0 ]
  • [ 20357-21-5 ]
  • [ 957212-63-4 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In 2-methyl THF; at 30℃; for 0.666667h; A 2L 4-neck flask equipped with an overhead stirrer, thermocouple, addition funnel, nitrogen purge, and condenser was charged with anhydrous 2-methyl THF (330 mL). To the flask was then added <strong>[20357-21-5]2-bromo-6-nitrobenzaldehyde</strong> (110.0 g, 478.2 mmol) and cesium carbonate (311.6 g, 956.4 mmol) and the resulting mixture stirred under nitrogen. To the reaction mixture was then added 3-(1,1,2,2-tetrafluoroethoxyl)acetophenone (112.9 g, 478.2 mmol) slowly via an addition funnel over 40 minutes. The reaction mixture was maintained at a temperature below 45° C. and preferably below 30° C. The resultant suspension was stirred until the reaction was complete. To the reaction mixture was then added water (220 mL) at room temperature, which dissolved the cesium carbonate. The resulting mixture was allowed to cool to room temperature while agitating, then transferred to a separatory funnel. The aqueous layer was removed and the organic layer which contains the title compound (QQ'3) was used in the next step without further purification or isolation.Note: An aliquot of the reaction mixture was purified by evaporating the solvent on a rotary evaporator to yield a dark solid, which was dissolved in CDCl3, filtered to remove any undissolved solid and concentrated again on a rotary evaporator to yield the title compound as a dark solid.1H NMR (300 MHz, CDCl3) d 7.93-7.82(m, 5 H), 7.55 (t, J=8.0 Hz, 1 H), 7.46 (dd, J=1.2, 8.3 Hz, 1 H), 7.41 (t, J=8.1 Hz, 1 H), 7.05 (d, J=16.1 Hz, 1 H), 5.95 (tt, J=2.8, 53.0 Hz, 1 H); MH+ (API-ES) calculated for C17H11BrF4NO4 448, measured: 448.
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? 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 ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? 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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; ;