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Chemistry
Heterocyclic Building Blocks
Isoxazoles
Benzisoxazoles ∩ Aromatic Heterocycles
4-Bromobenzo[d]isoxazole
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Isoxazoles
Benzisoxazoles Bromides Aromatic Heterocycles Benzene Compounds
Benzisoxazoles ∩ Aromatic Heterocycles
Aromatic Heterocycles ∩ Bromides bromobenzo Benzisoxazoles ∩ Bromides

[ CAS No. 1126848-34-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1126848-34-7
Chemical Structure| 1126848-34-7
Chemical Structure| 1126848-34-7
Structure of 1126848-34-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1126848-34-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1126848-34-7 ]

SDS Specification
Alternatived Products of [ 1126848-34-7 ]

Product Details of [ 1126848-34-7 ]

CAS No. :1126848-34-7 MDL No. :MFCD09027766
Formula : C7H4BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :WPERWOJBMXTKKG-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :55254617
Synonyms :

Calculated chemistry of [ 1126848-34-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.71
TPSA : 26.03 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.112 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.511 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0336 mg/ml ; 0.000169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 1126848-34-7 ]

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 [ 1126848-34-7 ]

* 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 [ 1126848-34-7 ]

[ 1126848-34-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1303507-75-6 ]
  • [ 1126848-34-7 ]
  • [ 2377723-31-2 ]
YieldReaction ConditionsOperation in experiment
71% With sodium carbonate at 20℃; for 0.5h; regioselective reaction; 2. Typical procedure of cyclization General procedure: A reaction tube (15 mL) equipped with a magnetic stirrer bar was charged with benzo[d]isoxazole (0.1 mmol), N-(benzyloxy)-2-bromo-2-methylpropanamide (0.2 mmol), Na2CO3 (0.4 mmol) in HFIP (1 mL). The reaction mixture was stirred at room temperature for 0.5 h. When the reaction was completed (as judged by thin layer chromatographic analysis), the mixture was diluted with ethyl acetate. The crude material was then filtered through Celite and thoroughly washed with ethyl acetate. The filtrate was then concentrated under rotary evaporation and then purified by column chromatography on silica gel (Petroleum/EtOAc = 20:1).
Reference： [1]He, Yicheng; Pi, Chao; Wu, Yangjie; Cui, Xiuling [Chinese Chemical Letters, 2020, vol. 31, # 2, p. 396 - 400]

Tags: 1126848-34-7 synthesis path| 1126848-34-7 SDS| 1126848-34-7 COA| 1126848-34-7 purity| 1126848-34-7 application| 1126848-34-7 NMR| 1126848-34-7 COA| 1126848-34-7 structure

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Chemistry
Heterocyclic Building Blocks
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Benzisoxazoles ∩ Aromatic Heterocycles
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Heterocyclic Building Blocks
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bromobenzo
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bromobenzo
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Benzisoxazoles ∩ Bromides
Chemistry
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Benzisoxazoles ∩ Bromides
Chemistry
Heterocyclic Building Blocks
Isoxazoles
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